Molecule SMILES: CC1CC(C)=CNC1=O
Rotational constants A, B, C (GHz): 2.81311, 1.31492, 1.04473
Dipole moment mu (Debye): 3.2142
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1213.8754
Zero-point vibrational energy (Hartree): 0.171775
Internal energy at 0 K (Hartree): -403.213873
Internal energy at 298.15 K (Hartree): -403.204855
Enthalpy at 298.15 K (Hartree): -403.203911
Free energy at 298.15 K (Hartree): -403.247359
Heat capacity at 298.15 K (cal/mol K): 34.237
Atomization energy at 0 K (kcal/mol): -1967.257030234
Atomization energy at 298.15 K (kcal/mol): -1979.3736015151
Atomization enthalpy at 298.15 K (kcal/mol): -1990.635505538
Atomization free energy at 298.15 K (kcal/mol): -1832.0213106261