Molecule SMILES: CCC1(C)C=CNC1=O
Rotational constants A, B, C (GHz): 2.38782, 1.44186, 1.19322
Dipole moment mu (Debye): 3.0371
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1151.0999
Zero-point vibrational energy (Hartree): 0.170673
Internal energy at 0 K (Hartree): -403.203517
Internal energy at 298.15 K (Hartree): -403.194222
Enthalpy at 298.15 K (Hartree): -403.193278
Free energy at 298.15 K (Hartree): -403.237282
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -1960.75854703
Atomization energy at 298.15 K (kcal/mol): -1972.7012983181
Atomization enthalpy at 298.15 K (kcal/mol): -1983.963202341
Atomization free energy at 298.15 K (kcal/mol): -1825.6979024331