Molecule SMILES: OC1C2NC1C21CCO1
Rotational constants A, B, C (GHz): 4.33149, 1.229, 1.08979
Dipole moment mu (Debye): 2.6104
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1117.6554
Zero-point vibrational energy (Hartree): 0.148779
Internal energy at 0 K (Hartree): -438.989811
Internal energy at 298.15 K (Hartree): -438.98234
Enthalpy at 298.15 K (Hartree): -438.981396
Free energy at 298.15 K (Hartree): -439.021982
Heat capacity at 298.15 K (cal/mol K): 29.458
Atomization energy at 0 K (kcal/mol): -1690.322875827
Atomization energy at 298.15 K (kcal/mol): -1701.632470534
Atomization enthalpy at 298.15 K (kcal/mol): -1711.708382547
Atomization free energy at 298.15 K (kcal/mol): -1567.376919984