Molecule SMILES: CC1CC2CC12C(N)=O
Rotational constants A, B, C (GHz): 2.51633, 1.4298, 1.10326
Dipole moment mu (Debye): 3.4374
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1170.836
Zero-point vibrational energy (Hartree): 0.171009
Internal energy at 0 K (Hartree): -403.164782
Internal energy at 298.15 K (Hartree): -403.155671
Enthalpy at 298.15 K (Hartree): -403.154727
Free energy at 298.15 K (Hartree): -403.198491
Heat capacity at 298.15 K (cal/mol K): 34.79
Atomization energy at 0 K (kcal/mol): -1936.4519859151
Atomization energy at 298.15 K (kcal/mol): -1948.5101988591
Atomization enthalpy at 298.15 K (kcal/mol): -1959.772102882
Atomization free energy at 298.15 K (kcal/mol): -1801.3562008141