Molecule SMILES: CC1CC2CC12OC=N
Rotational constants A, B, C (GHz): 2.94021, 1.14449, 0.96771
Dipole moment mu (Debye): 3.2006
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1294.3444
Zero-point vibrational energy (Hartree): 0.170108
Internal energy at 0 K (Hartree): -403.117917
Internal energy at 298.15 K (Hartree): -403.108906
Enthalpy at 298.15 K (Hartree): -403.107962
Free energy at 298.15 K (Hartree): -403.152032
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -1907.04377663
Atomization energy at 298.15 K (kcal/mol): -1919.1647404741
Atomization enthalpy at 298.15 K (kcal/mol): -1930.426644497
Atomization free energy at 298.15 K (kcal/mol): -1772.2027601831