Molecule SMILES: CN=CN(C)C(=O)CO
Rotational constants A, B, C (GHz): 4.13588, 0.79965, 0.6786
Dipole moment mu (Debye): 2.6234
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1640.8786
Zero-point vibrational energy (Hartree): 0.157067
Internal energy at 0 K (Hartree): -456.371876
Internal energy at 298.15 K (Hartree): -456.361435
Enthalpy at 298.15 K (Hartree): -456.360491
Free energy at 298.15 K (Hartree): -456.408171
Heat capacity at 298.15 K (cal/mol K): 35.992
Atomization energy at 0 K (kcal/mol): -1781.125310654
Atomization energy at 298.15 K (kcal/mol): -1791.459128866
Atomization enthalpy at 298.15 K (kcal/mol): -1802.128036884
Atomization free energy at 298.15 K (kcal/mol): -1653.773614122