Molecule SMILES: CC1(O)CCC1OC=N
Rotational constants A, B, C (GHz): 2.70601, 1.10368, 0.96788
Dipole moment mu (Debye): 3.1309
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1311.602
Zero-point vibrational energy (Hartree): 0.168767
Internal energy at 0 K (Hartree): -440.275984
Internal energy at 298.15 K (Hartree): -440.266153
Enthalpy at 298.15 K (Hartree): -440.265209
Free energy at 298.15 K (Hartree): -440.311398
Heat capacity at 298.15 K (cal/mol K): 35.904
Atomization energy at 0 K (kcal/mol): -1869.5563889701
Atomization energy at 298.15 K (kcal/mol): -1881.1621679251
Atomization enthalpy at 298.15 K (kcal/mol): -1892.424071948
Atomization free energy at 298.15 K (kcal/mol): -1735.274483042