Molecule SMILES: CC1C2NC2CC1O
Rotational constants A, B, C (GHz): 2.85604, 2.25751, 1.74886
Dipole moment mu (Debye): 3.2007
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 844.9021
Zero-point vibrational energy (Hartree): 0.167852
Internal energy at 0 K (Hartree): -365.056398
Internal energy at 298.15 K (Hartree): -365.049162
Enthalpy at 298.15 K (Hartree): -365.048217
Free energy at 298.15 K (Hartree): -365.087369
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1772.288101407
Atomization energy at 298.15 K (kcal/mol): -1784.6337134731
Atomization enthalpy at 298.15 K (kcal/mol): -1795.302621491
Atomization free energy at 298.15 K (kcal/mol): -1644.601315069