Molecule SMILES: CC12OC1CC2CC#N
Rotational constants A, B, C (GHz): 3.5461, 1.02818, 0.91564
Dipole moment mu (Debye): 4.3159
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1294.824
Zero-point vibrational energy (Hartree): 0.146627
Internal energy at 0 K (Hartree): -401.936145
Internal energy at 298.15 K (Hartree): -401.927434
Enthalpy at 298.15 K (Hartree): -401.92649
Free energy at 298.15 K (Hartree): -401.969905
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1793.3228305961
Atomization energy at 298.15 K (kcal/mol): -1803.854941652
Atomization enthalpy at 298.15 K (kcal/mol): -1813.930853665
Atomization free energy at 298.15 K (kcal/mol): -1671.630010226