Molecule SMILES: COC1C2N(C)CC12O
Rotational constants A, B, C (GHz): 2.096, 1.6209, 1.08415
Dipole moment mu (Debye): 1.9733
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1180.0097
Zero-point vibrational energy (Hartree): 0.1686
Internal energy at 0 K (Hartree): -440.210055
Internal energy at 298.15 K (Hartree): -440.200446
Enthalpy at 298.15 K (Hartree): -440.199502
Free energy at 298.15 K (Hartree): -440.244122
Heat capacity at 298.15 K (cal/mol K): 35.428
Atomization energy at 0 K (kcal/mol): -1828.1853481091
Atomization energy at 298.15 K (kcal/mol): -1839.930434062
Atomization enthalpy at 298.15 K (kcal/mol): -1851.192338085
Atomization free energy at 298.15 K (kcal/mol): -1693.058187558