Molecule SMILES: CC1OCC2NC12C=O
Rotational constants A, B, C (GHz): 2.64578, 1.51507, 1.15085
Dipole moment mu (Debye): 1.7087
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1091.1597
Zero-point vibrational energy (Hartree): 0.147623
Internal energy at 0 K (Hartree): -439.078473
Internal energy at 298.15 K (Hartree): -439.070223
Enthalpy at 298.15 K (Hartree): -439.069279
Free energy at 298.15 K (Hartree): -439.111241
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1745.959078785
Atomization energy at 298.15 K (kcal/mol): -1756.7798439811
Atomization enthalpy at 298.15 K (kcal/mol): -1766.855755994
Atomization free energy at 298.15 K (kcal/mol): -1623.387745815