Molecule SMILES: OC1(CCOC=N)CC1
Rotational constants A, B, C (GHz): 5.10344, 0.62491, 0.59856
Dipole moment mu (Debye): 4.169
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1868.89
Zero-point vibrational energy (Hartree): 0.168379
Internal energy at 0 K (Hartree): -440.25998
Internal energy at 298.15 K (Hartree): -440.249622
Enthalpy at 298.15 K (Hartree): -440.248678
Free energy at 298.15 K (Hartree): -440.297737
Heat capacity at 298.15 K (cal/mol K): 36.21
Atomization energy at 0 K (kcal/mol): -1859.5137349341
Atomization energy at 298.15 K (kcal/mol): -1870.788816646
Atomization enthalpy at 298.15 K (kcal/mol): -1882.050720669
Atomization free energy at 298.15 K (kcal/mol): -1726.702082593