Molecule SMILES: CN=C1CC2CC2CO1
Rotational constants A, B, C (GHz): 3.35878, 1.26402, 1.09505
Dipole moment mu (Debye): 2.9405
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1186.2636
Zero-point vibrational energy (Hartree): 0.172213
Internal energy at 0 K (Hartree): -403.152246
Internal energy at 298.15 K (Hartree): -403.143761
Enthalpy at 298.15 K (Hartree): -403.142816
Free energy at 298.15 K (Hartree): -403.185783
Heat capacity at 298.15 K (cal/mol K): 32.034
Atomization energy at 0 K (kcal/mol): -1928.585533091
Atomization energy at 298.15 K (kcal/mol): -1941.036566669
Atomization enthalpy at 298.15 K (kcal/mol): -1952.297843183
Atomization free energy at 298.15 K (kcal/mol): -1793.3818164421