Molecule SMILES: CC1C2CC1(C2)NC=O
Rotational constants A, B, C (GHz): 2.5723, 1.47778, 1.17433
Dipole moment mu (Debye): 3.3146
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1124.4968
Zero-point vibrational energy (Hartree): 0.171347
Internal energy at 0 K (Hartree): -403.129313
Internal energy at 298.15 K (Hartree): -403.120621
Enthalpy at 298.15 K (Hartree): -403.119677
Free energy at 298.15 K (Hartree): -403.163049
Heat capacity at 298.15 K (cal/mol K): 32.971
Atomization energy at 0 K (kcal/mol): -1914.1948691941
Atomization energy at 298.15 K (kcal/mol): -1926.5160084091
Atomization enthalpy at 298.15 K (kcal/mol): -1937.777912432
Atomization free energy at 298.15 K (kcal/mol): -1779.1160268361