Molecule SMILES: CCC1OCC2NC12C
Rotational constants A, B, C (GHz): 2.46347, 1.41804, 1.07229
Dipole moment mu (Debye): 2.8125
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1235.3661
Zero-point vibrational energy (Hartree): 0.194438
Internal energy at 0 K (Hartree): -404.340219
Internal energy at 298.15 K (Hartree): -404.331032
Enthalpy at 298.15 K (Hartree): -404.330088
Free energy at 298.15 K (Hartree): -404.373931
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -2046.1976624341
Atomization energy at 298.15 K (kcal/mol): -2059.985290182
Atomization enthalpy at 298.15 K (kcal/mol): -2072.433186215
Atomization free energy at 298.15 K (kcal/mol): -1897.7327980881