Molecule SMILES: CC1=C(CCC1)C1CN1
Rotational constants A, B, C (GHz): 2.5832, 1.30797, 0.93888
Dipole moment mu (Debye): 1.8965
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1313.6519
Zero-point vibrational energy (Hartree): 0.195447
Internal energy at 0 K (Hartree): -367.2079
Internal energy at 298.15 K (Hartree): -367.198766
Enthalpy at 298.15 K (Hartree): -367.197822
Free energy at 298.15 K (Hartree): -367.242047
Heat capacity at 298.15 K (cal/mol K): 34.347
Atomization energy at 0 K (kcal/mol): -2099.8421518261
Atomization energy at 298.15 K (kcal/mol): -2113.6636650601
Atomization enthalpy at 298.15 K (kcal/mol): -2126.111561093
Atomization free energy at 298.15 K (kcal/mol): -1951.9062775671