Molecule SMILES: CC1C2N3CC3(C)C12O
Rotational constants A, B, C (GHz): 2.09382, 1.6924, 1.50547
Dipole moment mu (Debye): 1.7052
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1047.1742
Zero-point vibrational energy (Hartree): 0.169494
Internal energy at 0 K (Hartree): -403.086213
Internal energy at 298.15 K (Hartree): -403.077211
Enthalpy at 298.15 K (Hartree): -403.076267
Free energy at 298.15 K (Hartree): -403.119115
Heat capacity at 298.15 K (cal/mol K): 34.872
Atomization energy at 0 K (kcal/mol): -1887.149231294
Atomization energy at 298.15 K (kcal/mol): -1899.275842719
Atomization enthalpy at 298.15 K (kcal/mol): -1910.537746742
Atomization free energy at 298.15 K (kcal/mol): -1751.5470464301