Molecule SMILES: CN1CC2OC2(C1)C=O
Rotational constants A, B, C (GHz): 3.10915, 1.26605, 1.01914
Dipole moment mu (Debye): 2.6009
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1188.0744
Zero-point vibrational energy (Hartree): 0.146535
Internal energy at 0 K (Hartree): -439.069833
Internal energy at 298.15 K (Hartree): -439.061457
Enthalpy at 298.15 K (Hartree): -439.060513
Free energy at 298.15 K (Hartree): -439.102867
Heat capacity at 298.15 K (cal/mol K): 31.097
Atomization energy at 0 K (kcal/mol): -1740.5374010251
Atomization energy at 298.15 K (kcal/mol): -1751.279100087
Atomization enthalpy at 298.15 K (kcal/mol): -1761.3550121
Atomization free energy at 298.15 K (kcal/mol): -1618.132985449