Molecule SMILES: CC1CC=CCNC1=O
Rotational constants A, B, C (GHz): 2.40067, 1.56308, 1.04378
Dipole moment mu (Debye): 3.419
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1178.2678
Zero-point vibrational energy (Hartree): 0.172631
Internal energy at 0 K (Hartree): -403.1886
Internal energy at 298.15 K (Hartree): -403.179886
Enthalpy at 298.15 K (Hartree): -403.178941
Free energy at 298.15 K (Hartree): -403.222354
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -1951.3979952771
Atomization energy at 298.15 K (kcal/mol): -1963.7053292941
Atomization enthalpy at 298.15 K (kcal/mol): -1974.966605808
Atomization free energy at 298.15 K (kcal/mol): -1816.3304480811