Molecule SMILES: N=C1OCCC2(CC2)O1
Rotational constants A, B, C (GHz): 2.84857, 1.52643, 1.13814
Dipole moment mu (Debye): 4.6109
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1092.2482
Zero-point vibrational energy (Hartree): 0.148631
Internal energy at 0 K (Hartree): -439.087045
Internal energy at 298.15 K (Hartree): -439.079194
Enthalpy at 298.15 K (Hartree): -439.07825
Free energy at 298.15 K (Hartree): -439.119831
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1751.338085933
Atomization energy at 298.15 K (kcal/mol): -1762.40922722
Atomization enthalpy at 298.15 K (kcal/mol): -1772.485139233
Atomization free energy at 298.15 K (kcal/mol): -1628.778048125