Molecule SMILES: C1C=CCN1C2COC2
Rotational constants A, B, C (GHz): 4.53923, 1.02424, 0.87347
Dipole moment mu (Debye): 2.4088
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1322.4103
Zero-point vibrational energy (Hartree): 0.171922
Internal energy at 0 K (Hartree): -403.112185
Internal energy at 298.15 K (Hartree): -403.10394
Enthalpy at 298.15 K (Hartree): -403.102996
Free energy at 298.15 K (Hartree): -403.145917
Heat capacity at 298.15 K (cal/mol K): 30.524
Atomization energy at 0 K (kcal/mol): -1903.446895042
Atomization energy at 298.15 K (kcal/mol): -1916.04853078
Atomization enthalpy at 298.15 K (kcal/mol): -1927.310434803
Atomization free energy at 298.15 K (kcal/mol): -1768.365542648