Molecule SMILES: CC1(O)C=CCNC1=O
Rotational constants A, B, C (GHz): 2.31258, 1.73864, 1.27137
Dipole moment mu (Debye): 3.9712
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1042.8713
Zero-point vibrational energy (Hartree): 0.148114
Internal energy at 0 K (Hartree): -439.13345
Internal energy at 298.15 K (Hartree): -439.124916
Enthalpy at 298.15 K (Hartree): -439.123972
Free energy at 298.15 K (Hartree): -439.16647
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1780.4576410781
Atomization energy at 298.15 K (kcal/mol): -1791.100193718
Atomization enthalpy at 298.15 K (kcal/mol): -1801.176105731
Atomization free energy at 298.15 K (kcal/mol): -1658.0444403761