Molecule SMILES: O=CNC12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.57253, 1.27224, 1.10376
Dipole moment mu (Debye): 4.4192
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1112.2488
Zero-point vibrational energy (Hartree): 0.149251
Internal energy at 0 K (Hartree): -439.084077
Internal energy at 298.15 K (Hartree): -439.076401
Enthalpy at 298.15 K (Hartree): -439.075457
Free energy at 298.15 K (Hartree): -439.118233
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1749.475639221
Atomization energy at 298.15 K (kcal/mol): -1760.656594583
Atomization enthalpy at 298.15 K (kcal/mol): -1770.732506596
Atomization free energy at 298.15 K (kcal/mol): -1627.775288743