Molecule SMILES: CN1C2CC=CC12C=O
Rotational constants A, B, C (GHz): 2.61283, 1.49795, 1.23717
Dipole moment mu (Debye): 3.4645
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1074.9879
Zero-point vibrational energy (Hartree): 0.147139
Internal energy at 0 K (Hartree): -401.937696
Internal energy at 298.15 K (Hartree): -401.92952
Enthalpy at 298.15 K (Hartree): -401.928576
Free energy at 298.15 K (Hartree): -401.970273
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1794.2960970551
Atomization energy at 298.15 K (kcal/mol): -1805.1639254261
Atomization enthalpy at 298.15 K (kcal/mol): -1815.239837439
Atomization free energy at 298.15 K (kcal/mol): -1671.8609335381