Molecule SMILES: O=CNC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.92393, 1.04041, 1.03264
Dipole moment mu (Debye): 3.5929
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1209.0158
Zero-point vibrational energy (Hartree): 0.149368
Internal energy at 0 K (Hartree): -439.109513
Internal energy at 298.15 K (Hartree): -439.101703
Enthalpy at 298.15 K (Hartree): -439.100759
Free energy at 298.15 K (Hartree): -439.142598
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1765.436958145
Atomization energy at 298.15 K (kcal/mol): -1776.5338273011
Atomization enthalpy at 298.15 K (kcal/mol): -1786.609739314
Atomization free energy at 298.15 K (kcal/mol): -1643.0645455281