Molecule SMILES: OC1CCC(=C1)C1CN1
Rotational constants A, B, C (GHz): 4.04216, 0.93441, 0.86222
Dipole moment mu (Debye): 1.7238
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1391.9136
Zero-point vibrational energy (Hartree): 0.172548
Internal energy at 0 K (Hartree): -403.130879
Internal energy at 298.15 K (Hartree): -403.122244
Enthalpy at 298.15 K (Hartree): -403.1213
Free energy at 298.15 K (Hartree): -403.164775
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1915.1775482881
Atomization energy at 298.15 K (kcal/mol): -1927.5344555161
Atomization enthalpy at 298.15 K (kcal/mol): -1938.796359539
Atomization free energy at 298.15 K (kcal/mol): -1780.1991073701