Molecule SMILES: CN1C2CC(=O)C1C=C2
Rotational constants A, B, C (GHz): 2.25394, 2.00338, 1.57149
Dipole moment mu (Debye): 2.321
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 939.1744
Zero-point vibrational energy (Hartree): 0.149073
Internal energy at 0 K (Hartree): -401.950593
Internal energy at 298.15 K (Hartree): -401.943293
Enthalpy at 298.15 K (Hartree): -401.942348
Free energy at 298.15 K (Hartree): -401.981992
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1802.3890806281
Atomization energy at 298.15 K (kcal/mol): -1813.806606883
Atomization enthalpy at 298.15 K (kcal/mol): -1823.881891387
Atomization free energy at 298.15 K (kcal/mol): -1679.214711509