Molecule SMILES: CC12CC3N1C2C3(C)O
Rotational constants A, B, C (GHz): 3.27545, 1.3834, 1.31272
Dipole moment mu (Debye): 1.4082
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1084.8454
Zero-point vibrational energy (Hartree): 0.17004
Internal energy at 0 K (Hartree): -403.103742
Internal energy at 298.15 K (Hartree): -403.095198
Enthalpy at 298.15 K (Hartree): -403.094254
Free energy at 298.15 K (Hartree): -403.136036
Heat capacity at 298.15 K (cal/mol K): 33.992
Atomization energy at 0 K (kcal/mol): -1898.148836555
Atomization energy at 298.15 K (kcal/mol): -1910.562847102
Atomization enthalpy at 298.15 K (kcal/mol): -1921.824751125
Atomization free energy at 298.15 K (kcal/mol): -1762.165126219