Molecule SMILES: OC1CC(C=C1)N1CC1
Rotational constants A, B, C (GHz): 4.22247, 0.96981, 0.85896
Dipole moment mu (Debye): 2.101
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1373.3611
Zero-point vibrational energy (Hartree): 0.171553
Internal energy at 0 K (Hartree): -403.118371
Internal energy at 298.15 K (Hartree): -403.109855
Enthalpy at 298.15 K (Hartree): -403.108911
Free energy at 298.15 K (Hartree): -403.151994
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1907.3286657161
Atomization energy at 298.15 K (kcal/mol): -1919.7602465151
Atomization enthalpy at 298.15 K (kcal/mol): -1931.022150538
Atomization free energy at 298.15 K (kcal/mol): -1772.178914841