Molecule SMILES: OC1CC(=N)OC2CC12
Rotational constants A, B, C (GHz): 2.54077, 1.59781, 1.09124
Dipole moment mu (Debye): 1.9802
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1099.3371
Zero-point vibrational energy (Hartree): 0.149075
Internal energy at 0 K (Hartree): -439.081517
Internal energy at 298.15 K (Hartree): -439.073631
Enthalpy at 298.15 K (Hartree): -439.072687
Free energy at 298.15 K (Hartree): -439.113929
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1747.8692161811
Atomization energy at 298.15 K (kcal/mol): -1758.918394653
Atomization enthalpy at 298.15 K (kcal/mol): -1768.994306666
Atomization free energy at 298.15 K (kcal/mol): -1625.074490007