Molecule SMILES: CN=C1OC2CCC1C2
Rotational constants A, B, C (GHz): 3.36431, 1.31728, 1.24763
Dipole moment mu (Debye): 2.6626
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1119.5412
Zero-point vibrational energy (Hartree): 0.17374
Internal energy at 0 K (Hartree): -403.179543
Internal energy at 298.15 K (Hartree): -403.171668
Enthalpy at 298.15 K (Hartree): -403.170724
Free energy at 298.15 K (Hartree): -403.212471
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1945.714646264
Atomization energy at 298.15 K (kcal/mol): -1958.548460332
Atomization enthalpy at 298.15 K (kcal/mol): -1969.810364355
Atomization free energy at 298.15 K (kcal/mol): -1810.128776634