Molecule SMILES: COC1C2CN2C1CO
Rotational constants A, B, C (GHz): 2.21565, 1.44196, 1.0132
Dipole moment mu (Debye): 2.2606
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1224.1678
Zero-point vibrational energy (Hartree): 0.170306
Internal energy at 0 K (Hartree): -440.213309
Internal energy at 298.15 K (Hartree): -440.204059
Enthalpy at 298.15 K (Hartree): -440.203115
Free energy at 298.15 K (Hartree): -440.247682
Heat capacity at 298.15 K (cal/mol K): 33.875
Atomization energy at 0 K (kcal/mol): -1830.227262395
Atomization energy at 298.15 K (kcal/mol): -1842.197624079
Atomization enthalpy at 298.15 K (kcal/mol): -1853.459528102
Atomization free energy at 298.15 K (kcal/mol): -1695.292119598