Molecule SMILES: N=COC1(CC1)C1OC1
Rotational constants A, B, C (GHz): 3.39621, 1.05277, 0.89573
Dipole moment mu (Debye): 2.1786
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1309.131
Zero-point vibrational energy (Hartree): 0.145827
Internal energy at 0 K (Hartree): -439.031226
Internal energy at 298.15 K (Hartree): -439.022321
Enthalpy at 298.15 K (Hartree): -439.021377
Free energy at 298.15 K (Hartree): -439.065619
Heat capacity at 298.15 K (cal/mol K): 32.422
Atomization energy at 0 K (kcal/mol): -1716.311161062
Atomization energy at 298.15 K (kcal/mol): -1726.720907863
Atomization enthalpy at 298.15 K (kcal/mol): -1736.796819876
Atomization free energy at 298.15 K (kcal/mol): -1594.7595302171