Molecule SMILES: C1NC11CC2OCC=C12
Rotational constants A, B, C (GHz): 4.0723, 1.26507, 1.08096
Dipole moment mu (Debye): 2.1804
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1128.597
Zero-point vibrational energy (Hartree): 0.148956
Internal energy at 0 K (Hartree): -401.882149
Internal energy at 298.15 K (Hartree): -401.874757
Enthalpy at 298.15 K (Hartree): -401.873812
Free energy at 298.15 K (Hartree): -401.913991
Heat capacity at 298.15 K (cal/mol K): 29.147
Atomization energy at 0 K (kcal/mol): -1759.4398546321
Atomization energy at 298.15 K (kcal/mol): -1770.799650059
Atomization enthalpy at 298.15 K (kcal/mol): -1780.874934563
Atomization free energy at 298.15 K (kcal/mol): -1636.543472