Molecule SMILES: COCC(=N)NC=O
Rotational constants A, B, C (GHz): 4.99159, 1.07237, 0.89739
Dipole moment mu (Debye): 4.9761
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1245.6273
Zero-point vibrational energy (Hartree): 0.129936
Internal energy at 0 K (Hartree): -417.077292
Internal energy at 298.15 K (Hartree): -417.068522
Enthalpy at 298.15 K (Hartree): -417.067577
Free energy at 298.15 K (Hartree): -417.111495
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1500.46187026
Atomization energy at 298.15 K (kcal/mol): -1509.17797027
Atomization enthalpy at 298.15 K (kcal/mol): -1518.0678902731
Atomization free energy at 298.15 K (kcal/mol): -1394.2955050771