Molecule SMILES: CC1NC11C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.90604, 1.32473, 1.20417
Dipole moment mu (Debye): 2.8033
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1153.009
Zero-point vibrational energy (Hartree): 0.169245
Internal energy at 0 K (Hartree): -403.05676
Internal energy at 298.15 K (Hartree): -403.047981
Enthalpy at 298.15 K (Hartree): -403.047036
Free energy at 298.15 K (Hartree): -403.089799
Heat capacity at 298.15 K (cal/mol K): 33.941
Atomization energy at 0 K (kcal/mol): -1868.667208717
Atomization energy at 298.15 K (kcal/mol): -1880.9337546491
Atomization enthalpy at 298.15 K (kcal/mol): -1892.195031163
Atomization free energy at 298.15 K (kcal/mol): -1733.1509925861