Molecule SMILES: CN1CC(C1)(COC)O
Rotational constants A, B, C (GHz): 3.60586, 0.8654, 0.80576
Dipole moment mu (Debye): 2.8396
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1546.0523
Zero-point vibrational energy (Hartree): 0.191863
Internal energy at 0 K (Hartree): -441.443049
Internal energy at 298.15 K (Hartree): -441.432786
Enthalpy at 298.15 K (Hartree): -441.431842
Free energy at 298.15 K (Hartree): -441.478622
Heat capacity at 298.15 K (cal/mol K): 37.295
Atomization energy at 0 K (kcal/mol): -1974.048560141
Atomization energy at 298.15 K (kcal/mol): -1987.160360696
Atomization enthalpy at 298.15 K (kcal/mol): -1999.608256729
Atomization free energy at 298.15 K (kcal/mol): -1826.495466372