Molecule SMILES: CC12C3N1CC2C3(C)O
Rotational constants A, B, C (GHz): 2.75354, 1.6567, 1.31083
Dipole moment mu (Debye): 3.065
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1048.2371
Zero-point vibrational energy (Hartree): 0.169973
Internal energy at 0 K (Hartree): -403.09186
Internal energy at 298.15 K (Hartree): -403.083305
Enthalpy at 298.15 K (Hartree): -403.082361
Free energy at 298.15 K (Hartree): -403.124179
Heat capacity at 298.15 K (cal/mol K): 33.99
Atomization energy at 0 K (kcal/mol): -1890.692774617
Atomization energy at 298.15 K (kcal/mol): -1903.0998825651
Atomization enthalpy at 298.15 K (kcal/mol): -1914.361786588
Atomization free energy at 298.15 K (kcal/mol): -1754.7247520061