Molecule SMILES: COC1CC(=N)OC1C
Rotational constants A, B, C (GHz): 2.69089, 1.24408, 0.93758
Dipole moment mu (Debye): 2.863
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1289.4981
Zero-point vibrational energy (Hartree): 0.170502
Internal energy at 0 K (Hartree): -440.302421
Internal energy at 298.15 K (Hartree): -440.293115
Enthalpy at 298.15 K (Hartree): -440.292171
Free energy at 298.15 K (Hartree): -440.336803
Heat capacity at 298.15 K (cal/mol K): 34.096
Atomization energy at 0 K (kcal/mol): -1886.145844403
Atomization energy at 298.15 K (kcal/mol): -1898.081065583
Atomization enthalpy at 298.15 K (kcal/mol): -1909.342969606
Atomization free energy at 298.15 K (kcal/mol): -1751.216349187