Molecule SMILES: CC12CC(C)(O1)C1NC21
Rotational constants A, B, C (GHz): 2.55205, 1.85273, 1.37708
Dipole moment mu (Debye): 2.8775
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1020.371
Zero-point vibrational energy (Hartree): 0.170683
Internal energy at 0 K (Hartree): -403.097062
Internal energy at 298.15 K (Hartree): -403.089076
Enthalpy at 298.15 K (Hartree): -403.088132
Free energy at 298.15 K (Hartree): -403.128795
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1893.9570764351
Atomization energy at 298.15 K (kcal/mol): -1906.721237004
Atomization enthalpy at 298.15 K (kcal/mol): -1917.983141027
Atomization free energy at 298.15 K (kcal/mol): -1757.6213335501