Molecule SMILES: COC1C2C(C)C1N2C
Rotational constants A, B, C (GHz): 2.77965, 1.2538, 0.99933
Dipole moment mu (Debye): 0.842
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1297.3385
Zero-point vibrational energy (Hartree): 0.192517
Internal energy at 0 K (Hartree): -404.253175
Internal energy at 298.15 K (Hartree): -404.243572
Enthalpy at 298.15 K (Hartree): -404.242628
Free energy at 298.15 K (Hartree): -404.287373
Heat capacity at 298.15 K (cal/mol K): 35.967
Atomization energy at 0 K (kcal/mol): -1991.5767690381
Atomization energy at 298.15 K (kcal/mol): -2005.1033530421
Atomization enthalpy at 298.15 K (kcal/mol): -2017.551249075
Atomization free energy at 298.15 K (kcal/mol): -1843.4168740661