Molecule SMILES: CC1NC1C1(O)CCC1
Rotational constants A, B, C (GHz): 2.77403, 1.18808, 1.13868
Dipole moment mu (Debye): 0.7732
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1237.4678
Zero-point vibrational energy (Hartree): 0.193369
Internal energy at 0 K (Hartree): -404.310467
Internal energy at 298.15 K (Hartree): -404.300824
Enthalpy at 298.15 K (Hartree): -404.29988
Free energy at 298.15 K (Hartree): -404.345085
Heat capacity at 298.15 K (cal/mol K): 36.528
Atomization energy at 0 K (kcal/mol): -2027.528014666
Atomization energy at 298.15 K (kcal/mol): -2041.02949831
Atomization enthalpy at 298.15 K (kcal/mol): -2053.477394343
Atomization free energy at 298.15 K (kcal/mol): -1879.631673474