Molecule SMILES: CC1N2C3CC3(O)C12C
Rotational constants A, B, C (GHz): 2.10578, 1.72753, 1.50245
Dipole moment mu (Debye): 1.7026
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1042.7639
Zero-point vibrational energy (Hartree): 0.169182
Internal energy at 0 K (Hartree): -403.087623
Internal energy at 298.15 K (Hartree): -403.078554
Enthalpy at 298.15 K (Hartree): -403.07761
Free energy at 298.15 K (Hartree): -403.12061
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -1888.034018984
Atomization energy at 298.15 K (kcal/mol): -1900.1185873061
Atomization enthalpy at 298.15 K (kcal/mol): -1911.380491329
Atomization free energy at 298.15 K (kcal/mol): -1752.485172385