Molecule SMILES: N=C1OCC11C2CCC12
Rotational constants A, B, C (GHz): 3.05929, 1.52856, 1.2198
Dipole moment mu (Debye): 2.5654
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1049.4817
Zero-point vibrational energy (Hartree): 0.149108
Internal energy at 0 K (Hartree): -401.913256
Internal energy at 298.15 K (Hartree): -401.905754
Enthalpy at 298.15 K (Hartree): -401.90481
Free energy at 298.15 K (Hartree): -401.945277
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1778.959777095
Atomization energy at 298.15 K (kcal/mol): -1790.250546532
Atomization enthalpy at 298.15 K (kcal/mol): -1800.326458545
Atomization free energy at 298.15 K (kcal/mol): -1656.175718574