Molecule SMILES: CC1C2NC2C(C)C1O
Rotational constants A, B, C (GHz): 2.51693, 1.58017, 1.24909
Dipole moment mu (Debye): 3.117
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1118.5769
Zero-point vibrational energy (Hartree): 0.195749
Internal energy at 0 K (Hartree): -404.346531
Internal energy at 298.15 K (Hartree): -404.337777
Enthalpy at 298.15 K (Hartree): -404.336832
Free energy at 298.15 K (Hartree): -404.379306
Heat capacity at 298.15 K (cal/mol K): 34.815
Atomization energy at 0 K (kcal/mol): -2050.1584992421
Atomization energy at 298.15 K (kcal/mol): -2064.2178383871
Atomization enthalpy at 298.15 K (kcal/mol): -2076.665106911
Atomization free energy at 298.15 K (kcal/mol): -1901.105658963