Molecule SMILES: CC1CC11NC(=O)C1O
Rotational constants A, B, C (GHz): 2.77634, 1.23128, 1.0807
Dipole moment mu (Debye): 2.6871
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1190.2128
Zero-point vibrational energy (Hartree): 0.14572
Internal energy at 0 K (Hartree): -439.083744
Internal energy at 298.15 K (Hartree): -439.074371
Enthalpy at 298.15 K (Hartree): -439.073427
Free energy at 298.15 K (Hartree): -439.118007
Heat capacity at 298.15 K (cal/mol K): 34.148
Atomization energy at 0 K (kcal/mol): -1749.2666787241
Atomization energy at 298.15 K (kcal/mol): -1759.382751313
Atomization enthalpy at 298.15 K (kcal/mol): -1769.458663326
Atomization free energy at 298.15 K (kcal/mol): -1627.633471709