Molecule SMILES: COC12CN3CC1CC23
Rotational constants A, B, C (GHz): 3.0374, 1.57851, 1.40935
Dipole moment mu (Debye): 1.9725
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1016.1249
Zero-point vibrational energy (Hartree): 0.172779
Internal energy at 0 K (Hartree): -403.076743
Internal energy at 298.15 K (Hartree): -403.069233
Enthalpy at 298.15 K (Hartree): -403.068289
Free energy at 298.15 K (Hartree): -403.108683
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1881.206721064
Atomization energy at 298.15 K (kcal/mol): -1894.269575917
Atomization enthalpy at 298.15 K (kcal/mol): -1905.53147994
Atomization free energy at 298.15 K (kcal/mol): -1745.000872542