Molecule SMILES: CCOC1C2NC2C1C
Rotational constants A, B, C (GHz): 3.03404, 1.06467, 0.93245
Dipole moment mu (Debye): 1.9976
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1381.3888
Zero-point vibrational energy (Hartree): 0.193231
Internal energy at 0 K (Hartree): -404.296379
Internal energy at 298.15 K (Hartree): -404.286755
Enthalpy at 298.15 K (Hartree): -404.285811
Free energy at 298.15 K (Hartree): -404.331314
Heat capacity at 298.15 K (cal/mol K): 35.594
Atomization energy at 0 K (kcal/mol): -2018.6876678741
Atomization energy at 298.15 K (kcal/mol): -2032.201074189
Atomization enthalpy at 298.15 K (kcal/mol): -2044.648970222
Atomization free energy at 298.15 K (kcal/mol): -1870.990247035