Molecule SMILES: CC1C2C(O)CC(C)N12
Rotational constants A, B, C (GHz): 2.24394, 1.54746, 1.28839
Dipole moment mu (Debye): 1.9922
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1128.1403
Zero-point vibrational energy (Hartree): 0.19477
Internal energy at 0 K (Hartree): -404.328071
Internal energy at 298.15 K (Hartree): -404.318922
Enthalpy at 298.15 K (Hartree): -404.317978
Free energy at 298.15 K (Hartree): -404.361326
Heat capacity at 298.15 K (cal/mol K): 35.63
Atomization energy at 0 K (kcal/mol): -2038.5746831021
Atomization energy at 298.15 K (kcal/mol): -2052.386156192
Atomization enthalpy at 298.15 K (kcal/mol): -2064.834052225
Atomization free energy at 298.15 K (kcal/mol): -1889.823047143