Molecule SMILES: CC1(CCCO1)OC=N
Rotational constants A, B, C (GHz): 2.80307, 1.20111, 1.07239
Dipole moment mu (Debye): 3.179
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1231.4636
Zero-point vibrational energy (Hartree): 0.170802
Internal energy at 0 K (Hartree): -440.304647
Internal energy at 298.15 K (Hartree): -440.295531
Enthalpy at 298.15 K (Hartree): -440.294587
Free energy at 298.15 K (Hartree): -440.339106
Heat capacity at 298.15 K (cal/mol K): 33.692
Atomization energy at 0 K (kcal/mol): -1887.5426794371
Atomization energy at 298.15 K (kcal/mol): -1899.597127327
Atomization enthalpy at 298.15 K (kcal/mol): -1910.85903135
Atomization free energy at 298.15 K (kcal/mol): -1752.6615024141