Molecule SMILES: CC1C2N1C(C)C21CO1
Rotational constants A, B, C (GHz): 2.6499, 1.36429, 1.07893
Dipole moment mu (Debye): 2.361
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1202.581
Zero-point vibrational energy (Hartree): 0.169533
Internal energy at 0 K (Hartree): -403.084839
Internal energy at 298.15 K (Hartree): -403.076047
Enthalpy at 298.15 K (Hartree): -403.075103
Free energy at 298.15 K (Hartree): -403.117885
Heat capacity at 298.15 K (cal/mol K): 33.72
Atomization energy at 0 K (kcal/mol): -1886.287033928
Atomization energy at 298.15 K (kcal/mol): -1898.5454222431
Atomization enthalpy at 298.15 K (kcal/mol): -1909.807326266
Atomization free energy at 298.15 K (kcal/mol): -1750.77521036