Molecule SMILES: CC1C2N1CCC2(C)O
Rotational constants A, B, C (GHz): 2.41899, 1.5529, 1.33573
Dipole moment mu (Debye): 2.0312
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1103.2672
Zero-point vibrational energy (Hartree): 0.193949
Internal energy at 0 K (Hartree): -404.33219
Internal energy at 298.15 K (Hartree): -404.322887
Enthalpy at 298.15 K (Hartree): -404.321943
Free energy at 298.15 K (Hartree): -404.36579
Heat capacity at 298.15 K (cal/mol K): 36.117
Atomization energy at 0 K (kcal/mol): -2041.1593926731
Atomization energy at 298.15 K (kcal/mol): -2054.874229377
Atomization enthalpy at 298.15 K (kcal/mol): -2067.32212541
Atomization free energy at 298.15 K (kcal/mol): -1892.624247319