Molecule SMILES: CN1C(C=O)C11COC1
Rotational constants A, B, C (GHz): 2.62349, 1.3602, 1.2066
Dipole moment mu (Debye): 1.9662
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1106.7061
Zero-point vibrational energy (Hartree): 0.145862
Internal energy at 0 K (Hartree): -439.031953
Internal energy at 298.15 K (Hartree): -439.02317
Enthalpy at 298.15 K (Hartree): -439.022226
Free energy at 298.15 K (Hartree): -439.065452
Heat capacity at 298.15 K (cal/mol K): 31.876
Atomization energy at 0 K (kcal/mol): -1716.767360105
Atomization energy at 298.15 K (kcal/mol): -1727.253663004
Atomization enthalpy at 298.15 K (kcal/mol): -1737.329575017
Atomization free energy at 298.15 K (kcal/mol): -1594.654736214