Molecule SMILES: C(CO)C(=O)NC=N
Rotational constants A, B, C (GHz): 7.52875, 0.85902, 0.77847
Dipole moment mu (Debye): 3.5999
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1393.9195
Zero-point vibrational energy (Hartree): 0.129315
Internal energy at 0 K (Hartree): -417.077518
Internal energy at 298.15 K (Hartree): -417.068243
Enthalpy at 298.15 K (Hartree): -417.067299
Free energy at 298.15 K (Hartree): -417.113141
Heat capacity at 298.15 K (cal/mol K): 31.005
Atomization energy at 0 K (kcal/mol): -1500.6036872941
Atomization energy at 298.15 K (kcal/mol): -1509.002895259
Atomization enthalpy at 298.15 K (kcal/mol): -1517.893442771
Atomization free energy at 298.15 K (kcal/mol): -1395.328384891