Molecule SMILES: CC1(C)NC1CCO
Rotational constants A, B, C (GHz): 4.7481, 0.93473, 0.87519
Dipole moment mu (Debye): 1.9338
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1391.1439
Zero-point vibrational energy (Hartree): 0.187016
Internal energy at 0 K (Hartree): -366.241601
Internal energy at 298.15 K (Hartree): -366.231783
Enthalpy at 298.15 K (Hartree): -366.230839
Free energy at 298.15 K (Hartree): -366.276288
Heat capacity at 298.15 K (cal/mol K): 35.527
Atomization energy at 0 K (kcal/mol): -1888.16203082
Atomization energy at 298.15 K (kcal/mol): -1900.6645201361
Atomization enthalpy at 298.15 K (kcal/mol): -1912.520047673
Atomization free energy at 298.15 K (kcal/mol): -1749.436106154