Molecule SMILES: COC1(CC1)C1NC1C
Rotational constants A, B, C (GHz): 2.27097, 1.35285, 1.17082
Dipole moment mu (Debye): 1.8072
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1220.5376
Zero-point vibrational energy (Hartree): 0.192912
Internal energy at 0 K (Hartree): -404.296371
Internal energy at 298.15 K (Hartree): -404.286616
Enthalpy at 298.15 K (Hartree): -404.285672
Free energy at 298.15 K (Hartree): -404.330845
Heat capacity at 298.15 K (cal/mol K): 36.82
Atomization energy at 0 K (kcal/mol): -2018.6826478021
Atomization energy at 298.15 K (kcal/mol): -2032.1138504381
Atomization enthalpy at 298.15 K (kcal/mol): -2044.561746471
Atomization free energy at 298.15 K (kcal/mol): -1870.695945314