Molecule SMILES: CC1CC(C=C1)C(N)=O
Rotational constants A, B, C (GHz): 3.65897, 1.04499, 0.93875
Dipole moment mu (Debye): 3.1299
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1322.4662
Zero-point vibrational energy (Hartree): 0.171099
Internal energy at 0 K (Hartree): -403.202539
Internal energy at 298.15 K (Hartree): -403.193014
Enthalpy at 298.15 K (Hartree): -403.19207
Free energy at 298.15 K (Hartree): -403.23788
Heat capacity at 298.15 K (cal/mol K): 34.794
Atomization energy at 0 K (kcal/mol): -1960.1448432281
Atomization energy at 298.15 K (kcal/mol): -1971.9432674461
Atomization enthalpy at 298.15 K (kcal/mol): -1983.205171469
Atomization free energy at 298.15 K (kcal/mol): -1826.0731528151