Molecule SMILES: CC1(CCO)CC2NC12
Rotational constants A, B, C (GHz): 3.55872, 0.92907, 0.86543
Dipole moment mu (Debye): 0.6225
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1423.054
Zero-point vibrational energy (Hartree): 0.193676
Internal energy at 0 K (Hartree): -404.297021
Internal energy at 298.15 K (Hartree): -404.287545
Enthalpy at 298.15 K (Hartree): -404.286601
Free energy at 298.15 K (Hartree): -404.33117
Heat capacity at 298.15 K (cal/mol K): 36.225
Atomization energy at 0 K (kcal/mol): -2019.090528652
Atomization energy at 298.15 K (kcal/mol): -2032.6968062991
Atomization enthalpy at 298.15 K (kcal/mol): -2045.144702332
Atomization free energy at 298.15 K (kcal/mol): -1870.899885739