Molecule SMILES: N=C1OCC1CC1CC1
Rotational constants A, B, C (GHz): 3.56337, 0.9246, 0.80843
Dipole moment mu (Debye): 2.2964
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1457.3736
Zero-point vibrational energy (Hartree): 0.17159
Internal energy at 0 K (Hartree): -403.134966
Internal energy at 298.15 K (Hartree): -403.126242
Enthalpy at 298.15 K (Hartree): -403.125298
Free energy at 298.15 K (Hartree): -403.16931
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1917.742177571
Atomization energy at 298.15 K (kcal/mol): -1930.043236498
Atomization enthalpy at 298.15 K (kcal/mol): -1941.305140521
Atomization free energy at 298.15 K (kcal/mol): -1783.044860685