Molecule SMILES: CC1CC(O)C2NC12C
Rotational constants A, B, C (GHz): 2.48007, 1.45423, 1.09603
Dipole moment mu (Debye): 2.4429
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1197.6624
Zero-point vibrational energy (Hartree): 0.194883
Internal energy at 0 K (Hartree): -404.348099
Internal energy at 298.15 K (Hartree): -404.338956
Enthalpy at 298.15 K (Hartree): -404.338012
Free energy at 298.15 K (Hartree): -404.381422
Heat capacity at 298.15 K (cal/mol K): 35.88
Atomization energy at 0 K (kcal/mol): -2051.1424333541
Atomization energy at 298.15 K (kcal/mol): -2064.957671498
Atomization enthalpy at 298.15 K (kcal/mol): -2077.405567531
Atomization free energy at 298.15 K (kcal/mol): -1902.433468007