Molecule SMILES: N=C1OC23CCC12CC3
Rotational constants A, B, C (GHz): 2.53629, 1.7926, 1.59359
Dipole moment mu (Debye): 2.7819
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 947.3904
Zero-point vibrational energy (Hartree): 0.148598
Internal energy at 0 K (Hartree): -401.892355
Internal energy at 298.15 K (Hartree): -401.885022
Enthalpy at 298.15 K (Hartree): -401.884078
Free energy at 298.15 K (Hartree): -401.92394
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1765.844211486
Atomization energy at 298.15 K (kcal/mol): -1777.241029944
Atomization enthalpy at 298.15 K (kcal/mol): -1787.316941957
Atomization free energy at 298.15 K (kcal/mol): -1642.786559041