Molecule SMILES: O=CCNC12CC1OC2
Rotational constants A, B, C (GHz): 5.49578, 0.72599, 0.69118
Dipole moment mu (Debye): 0.9103
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1587.2772
Zero-point vibrational energy (Hartree): 0.145898
Internal energy at 0 K (Hartree): -439.025391
Internal energy at 298.15 K (Hartree): -439.016596
Enthalpy at 298.15 K (Hartree): -439.015651
Free energy at 298.15 K (Hartree): -439.060153
Heat capacity at 298.15 K (cal/mol K): 31.74
Atomization energy at 0 K (kcal/mol): -1712.6496460471
Atomization energy at 298.15 K (kcal/mol): -1723.1284188381
Atomization enthalpy at 298.15 K (kcal/mol): -1733.203703342
Atomization free energy at 298.15 K (kcal/mol): -1591.3295660231