Molecule SMILES: CC12CC3(C)C(O)C1N23
Rotational constants A, B, C (GHz): 2.53811, 1.58938, 1.27558
Dipole moment mu (Debye): 1.8218
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1088.9431
Zero-point vibrational energy (Hartree): 0.170071
Internal energy at 0 K (Hartree): -403.10753
Internal energy at 298.15 K (Hartree): -403.098804
Enthalpy at 298.15 K (Hartree): -403.09786
Free energy at 298.15 K (Hartree): -403.140161
Heat capacity at 298.15 K (cal/mol K): 34.158
Atomization energy at 0 K (kcal/mol): -1900.5258406471
Atomization energy at 298.15 K (kcal/mol): -1912.8256445561
Atomization enthalpy at 298.15 K (kcal/mol): -1924.087548579
Atomization free energy at 298.15 K (kcal/mol): -1764.7536008441