Molecule SMILES: CC12CN1CC(CO)=C2
Rotational constants A, B, C (GHz): 3.32368, 1.10474, 0.93488
Dipole moment mu (Debye): 2.1261
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1312.6104
Zero-point vibrational energy (Hartree): 0.17035
Internal energy at 0 K (Hartree): -403.127782
Internal energy at 298.15 K (Hartree): -403.118769
Enthalpy at 298.15 K (Hartree): -403.117825
Free energy at 298.15 K (Hartree): -403.161445
Heat capacity at 298.15 K (cal/mol K): 34.085
Atomization energy at 0 K (kcal/mol): -1913.2341529151
Atomization energy at 298.15 K (kcal/mol): -1925.353861741
Atomization enthalpy at 298.15 K (kcal/mol): -1936.615765764
Atomization free energy at 298.15 K (kcal/mol): -1778.1095024001