Molecule SMILES: O=CNC1C2CC1OC2
Rotational constants A, B, C (GHz): 3.80033, 1.1794, 1.08098
Dipole moment mu (Debye): 4.6699
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1145.2342
Zero-point vibrational energy (Hartree): 0.149411
Internal energy at 0 K (Hartree): -439.07897
Internal energy at 298.15 K (Hartree): -439.071307
Enthalpy at 298.15 K (Hartree): -439.070363
Free energy at 298.15 K (Hartree): -439.11195
Heat capacity at 298.15 K (cal/mol K): 29.282
Atomization energy at 0 K (kcal/mol): -1746.2709507581
Atomization energy at 298.15 K (kcal/mol): -1757.4600637371
Atomization enthalpy at 298.15 K (kcal/mol): -1767.53597575
Atomization free energy at 298.15 K (kcal/mol): -1623.832649696