Molecule SMILES: CC1C2CC3N1CC23O
Rotational constants A, B, C (GHz): 3.15664, 1.6066, 1.39468
Dipole moment mu (Debye): 0.9065
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1004.7749
Zero-point vibrational energy (Hartree): 0.172689
Internal energy at 0 K (Hartree): -403.089256
Internal energy at 298.15 K (Hartree): -403.081758
Enthalpy at 298.15 K (Hartree): -403.080814
Free energy at 298.15 K (Hartree): -403.120566
Heat capacity at 298.15 K (cal/mol K): 31.299
Atomization energy at 0 K (kcal/mol): -1889.058741181
Atomization energy at 298.15 K (kcal/mol): -1902.129126142
Atomization enthalpy at 298.15 K (kcal/mol): -1913.391030165
Atomization free energy at 298.15 K (kcal/mol): -1752.4575619891