Molecule SMILES: CC12CC1C1C(CO)N21
Rotational constants A, B, C (GHz): 3.31147, 1.07309, 1.06361
Dipole moment mu (Debye): 1.4059
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1254.6257
Zero-point vibrational energy (Hartree): 0.170034
Internal energy at 0 K (Hartree): -403.04552
Internal energy at 298.15 K (Hartree): -403.036763
Enthalpy at 298.15 K (Hartree): -403.035819
Free energy at 298.15 K (Hartree): -403.079009
Heat capacity at 298.15 K (cal/mol K): 33.992
Atomization energy at 0 K (kcal/mol): -1861.6140075571
Atomization energy at 298.15 K (kcal/mol): -1873.8943586871
Atomization enthalpy at 298.15 K (kcal/mol): -1885.15626271
Atomization free energy at 298.15 K (kcal/mol): -1726.3801704761