Molecule SMILES: CC1(CCC1O)OC=N
Rotational constants A, B, C (GHz): 2.99563, 1.03313, 0.96246
Dipole moment mu (Debye): 2.4173
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1322.0468
Zero-point vibrational energy (Hartree): 0.168973
Internal energy at 0 K (Hartree): -440.274052
Internal energy at 298.15 K (Hartree): -440.264355
Enthalpy at 298.15 K (Hartree): -440.26341
Free energy at 298.15 K (Hartree): -440.308598
Heat capacity at 298.15 K (cal/mol K): 35.873
Atomization energy at 0 K (kcal/mol): -1868.3440415821
Atomization energy at 298.15 K (kcal/mol): -1880.0339067431
Atomization enthalpy at 298.15 K (kcal/mol): -1891.2951832571
Atomization free energy at 298.15 K (kcal/mol): -1733.5174578421