Molecule SMILES: O=CCNC1C2CC1O2
Rotational constants A, B, C (GHz): 5.93805, 0.6839, 0.67784
Dipole moment mu (Debye): 1.4463
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1635.5461
Zero-point vibrational energy (Hartree): 0.146225
Internal energy at 0 K (Hartree): -438.99784
Internal energy at 298.15 K (Hartree): -438.989337
Enthalpy at 298.15 K (Hartree): -438.988392
Free energy at 298.15 K (Hartree): -439.032489
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1695.361145588
Atomization energy at 298.15 K (kcal/mol): -1706.023151007
Atomization enthalpy at 298.15 K (kcal/mol): -1716.098435511
Atomization free energy at 298.15 K (kcal/mol): -1573.970157047