Molecule SMILES: O=CC1(NC1C#N)C=O
Rotational constants A, B, C (GHz): 2.29914, 1.39843, 0.98838
Dipole moment mu (Debye): 2.3611
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1133.8038
Zero-point vibrational energy (Hartree): 0.087121
Internal energy at 0 K (Hartree): -452.738669
Internal energy at 298.15 K (Hartree): -452.730179
Enthalpy at 298.15 K (Hartree): -452.729234
Free energy at 298.15 K (Hartree): -452.772444
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1384.8100790331
Atomization energy at 298.15 K (kcal/mol): -1391.03685084
Atomization enthalpy at 298.15 K (kcal/mol): -1398.147155319
Atomization free energy at 298.15 K (kcal/mol): -1295.989945137