Molecule SMILES: N=C1CC=CC2CC2O1
Rotational constants A, B, C (GHz): 2.71041, 1.65193, 1.20433
Dipole moment mu (Debye): 3.1674
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1050.9583
Zero-point vibrational energy (Hartree): 0.14966
Internal energy at 0 K (Hartree): -401.936208
Internal energy at 298.15 K (Hartree): -401.9286
Enthalpy at 298.15 K (Hartree): -401.927656
Free energy at 298.15 K (Hartree): -401.968575
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1793.3623636631
Atomization energy at 298.15 K (kcal/mol): -1804.5866171461
Atomization enthalpy at 298.15 K (kcal/mol): -1814.662529159
Atomization free energy at 298.15 K (kcal/mol): -1670.795423256