Molecule SMILES: COC12CC1CC1NC21
Rotational constants A, B, C (GHz): 3.05362, 1.4313, 1.2188
Dipole moment mu (Debye): 1.3365
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1102.1038
Zero-point vibrational energy (Hartree): 0.172013
Internal energy at 0 K (Hartree): -403.102231
Internal energy at 298.15 K (Hartree): -403.094235
Enthalpy at 298.15 K (Hartree): -403.093291
Free energy at 298.15 K (Hartree): -403.13449
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1897.2006704561
Atomization energy at 298.15 K (kcal/mol): -1909.9585559351
Atomization enthalpy at 298.15 K (kcal/mol): -1921.220459958
Atomization free energy at 298.15 K (kcal/mol): -1761.1949973051