Molecule SMILES: CC12CC(O)C1C1NC21
Rotational constants A, B, C (GHz): 2.50919, 1.80242, 1.34642
Dipole moment mu (Debye): 3.2527
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1020.1619
Zero-point vibrational energy (Hartree): 0.171936
Internal energy at 0 K (Hartree): -403.083047
Internal energy at 298.15 K (Hartree): -403.075276
Enthalpy at 298.15 K (Hartree): -403.074332
Free energy at 298.15 K (Hartree): -403.114663
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1885.1625378001
Atomization energy at 298.15 K (kcal/mol): -1898.061612804
Atomization enthalpy at 298.15 K (kcal/mol): -1909.323516827
Atomization free energy at 298.15 K (kcal/mol): -1748.753376362