Molecule SMILES: CC1OC(C=C1)C1CN1
Rotational constants A, B, C (GHz): 3.46049, 1.16472, 1.0251
Dipole moment mu (Debye): 2.9083
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1239.6756
Zero-point vibrational energy (Hartree): 0.171656
Internal energy at 0 K (Hartree): -403.12664
Internal energy at 298.15 K (Hartree): -403.118108
Enthalpy at 298.15 K (Hartree): -403.117164
Free energy at 298.15 K (Hartree): -403.160243
Heat capacity at 298.15 K (cal/mol K): 32.298
Atomization energy at 0 K (kcal/mol): -1912.5175376371
Atomization energy at 298.15 K (kcal/mol): -1924.939078292
Atomization enthalpy at 298.15 K (kcal/mol): -1936.200982315
Atomization free energy at 298.15 K (kcal/mol): -1777.355236582