Molecule SMILES: CN1C2C1C1OC2C=C1
Rotational constants A, B, C (GHz): 3.49144, 1.53841, 1.50025
Dipole moment mu (Debye): 1.6656
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 962.6066
Zero-point vibrational energy (Hartree): 0.149071
Internal energy at 0 K (Hartree): -401.890037
Internal energy at 298.15 K (Hartree): -401.883208
Enthalpy at 298.15 K (Hartree): -401.882264
Free energy at 298.15 K (Hartree): -401.920818
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1764.389645624
Atomization energy at 298.15 K (kcal/mol): -1776.1027286181
Atomization enthalpy at 298.15 K (kcal/mol): -1786.178640631
Atomization free energy at 298.15 K (kcal/mol): -1640.827475943