Molecule SMILES: CCCN=C1OC2CC12
Rotational constants A, B, C (GHz): 5.20554, 0.73217, 0.717
Dipole moment mu (Debye): 2.108
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1679.7814
Zero-point vibrational energy (Hartree): 0.17008
Internal energy at 0 K (Hartree): -403.118375
Internal energy at 298.15 K (Hartree): -403.109263
Enthalpy at 298.15 K (Hartree): -403.108318
Free energy at 298.15 K (Hartree): -403.153695
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1907.331175752
Atomization energy at 298.15 K (kcal/mol): -1919.388761187
Atomization enthalpy at 298.15 K (kcal/mol): -1930.650037701
Atomization free energy at 298.15 K (kcal/mol): -1773.2463076501