Molecule SMILES: CC12CC(=N)OC1CO2
Rotational constants A, B, C (GHz): 2.94939, 1.49566, 1.24742
Dipole moment mu (Debye): 3.0671
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1054.225
Zero-point vibrational energy (Hartree): 0.147986
Internal energy at 0 K (Hartree): -439.096096
Internal energy at 298.15 K (Hartree): -439.088161
Enthalpy at 298.15 K (Hartree): -439.087217
Free energy at 298.15 K (Hartree): -439.128769
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1757.017669892
Atomization energy at 298.15 K (kcal/mol): -1768.0361004231
Atomization enthalpy at 298.15 K (kcal/mol): -1778.1120124361
Atomization free energy at 298.15 K (kcal/mol): -1634.386723567