Molecule SMILES: CC1CC2(NC12)C1CO1
Rotational constants A, B, C (GHz): 4.75607, 1.00648, 0.95041
Dipole moment mu (Debye): 1.613
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1305.7315
Zero-point vibrational energy (Hartree): 0.171058
Internal energy at 0 K (Hartree): -403.083546
Internal energy at 298.15 K (Hartree): -403.075064
Enthalpy at 298.15 K (Hartree): -403.074119
Free energy at 298.15 K (Hartree): -403.116712
Heat capacity at 298.15 K (cal/mol K): 32.475
Atomization energy at 0 K (kcal/mol): -1885.4756647911
Atomization energy at 298.15 K (kcal/mol): -1897.9285808961
Atomization enthalpy at 298.15 K (kcal/mol): -1909.18985741
Atomization free energy at 298.15 K (kcal/mol): -1750.039142303