Molecule SMILES: N=C1OCC2(CCC2)O1
Rotational constants A, B, C (GHz): 4.09093, 1.17881, 1.09016
Dipole moment mu (Debye): 4.3161
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1153.7146
Zero-point vibrational energy (Hartree): 0.149056
Internal energy at 0 K (Hartree): -439.101222
Internal energy at 298.15 K (Hartree): -439.093537
Enthalpy at 298.15 K (Hartree): -439.092593
Free energy at 298.15 K (Hartree): -439.13383
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1760.2342810261
Atomization energy at 298.15 K (kcal/mol): -1771.409588807
Atomization enthalpy at 298.15 K (kcal/mol): -1781.48550082
Atomization free energy at 298.15 K (kcal/mol): -1637.562546616