Molecule SMILES: c1cocc1N2CC2
Rotational constants A, B, C (GHz): 6.00272, 1.48876, 1.26008
Dipole moment mu (Debye): 1.4343
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 934.6942
Zero-point vibrational energy (Hartree): 0.120372
Internal energy at 0 K (Hartree): -362.648926
Internal energy at 298.15 K (Hartree): -362.64232
Enthalpy at 298.15 K (Hartree): -362.641376
Free energy at 298.15 K (Hartree): -362.68011
Heat capacity at 298.15 K (cal/mol K): 25.02
Atomization energy at 0 K (kcal/mol): -1517.280993987
Atomization energy at 298.15 K (kcal/mol): -1526.467725747
Atomization enthalpy at 298.15 K (kcal/mol): -1534.765277254
Atomization free energy at 298.15 K (kcal/mol): -1416.46979061