Molecule SMILES: CN=C1OC2CC2C1C
Rotational constants A, B, C (GHz): 2.6092, 1.49354, 1.07878
Dipole moment mu (Debye): 2.3448
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1181.2005
Zero-point vibrational energy (Hartree): 0.170915
Internal energy at 0 K (Hartree): -403.154814
Internal energy at 298.15 K (Hartree): -403.145954
Enthalpy at 298.15 K (Hartree): -403.14501
Free energy at 298.15 K (Hartree): -403.188626
Heat capacity at 298.15 K (cal/mol K): 33.136
Atomization energy at 0 K (kcal/mol): -1930.196976203
Atomization energy at 298.15 K (kcal/mol): -1942.412693906
Atomization enthalpy at 298.15 K (kcal/mol): -1953.674597929
Atomization free energy at 298.15 K (kcal/mol): -1795.165824529