Molecule SMILES: CN1C2CC=CC2C1=O
Rotational constants A, B, C (GHz): 2.65981, 1.67358, 1.19589
Dipole moment mu (Debye): 3.6482
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1059.1766
Zero-point vibrational energy (Hartree): 0.149137
Internal energy at 0 K (Hartree): -401.985824
Internal energy at 298.15 K (Hartree): -401.977847
Enthalpy at 298.15 K (Hartree): -401.976902
Free energy at 298.15 K (Hartree): -402.018582
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1824.496850207
Atomization energy at 298.15 K (kcal/mol): -1835.4895528691
Atomization enthalpy at 298.15 K (kcal/mol): -1845.564837373
Atomization free energy at 298.15 K (kcal/mol): -1702.175265819