Molecule SMILES: OC1CCC=C1C1CN1
Rotational constants A, B, C (GHz): 3.04553, 1.29278, 1.00352
Dipole moment mu (Debye): 2.6937
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1220.1512
Zero-point vibrational energy (Hartree): 0.172669
Internal energy at 0 K (Hartree): -403.130946
Internal energy at 298.15 K (Hartree): -403.122426
Enthalpy at 298.15 K (Hartree): -403.121482
Free energy at 298.15 K (Hartree): -403.164241
Heat capacity at 298.15 K (cal/mol K): 32.662
Atomization energy at 0 K (kcal/mol): -1915.2195913911
Atomization energy at 298.15 K (kcal/mol): -1927.6486621541
Atomization enthalpy at 298.15 K (kcal/mol): -1938.910566177
Atomization free energy at 298.15 K (kcal/mol): -1779.864017564