Molecule SMILES: CC12NC1CC2O
Rotational constants A, B, C (GHz): 3.70219, 2.7976, 2.17476
Dipole moment mu (Debye): 2.7166
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 678.7524
Zero-point vibrational energy (Hartree): 0.137289
Internal energy at 0 K (Hartree): -325.735821
Internal energy at 298.15 K (Hartree): -325.729084
Enthalpy at 298.15 K (Hartree): -325.72814
Free energy at 298.15 K (Hartree): -325.766048
Heat capacity at 298.15 K (cal/mol K): 26.012
Atomization energy at 0 K (kcal/mol): -1475.313819576
Atomization energy at 298.15 K (kcal/mol): -1485.306272892
Atomization enthalpy at 298.15 K (kcal/mol): -1494.197447913
Atomization free energy at 298.15 K (kcal/mol): -1369.658246719