Molecule SMILES: CN1CC1CC#C
Rotational constants A, B, C (GHz): 5.12536, 1.76975, 1.48037
Dipole moment mu (Debye): 1.2415
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 846.4976
Zero-point vibrational energy (Hartree): 0.13508
Internal energy at 0 K (Hartree): -288.570364
Internal energy at 298.15 K (Hartree): -288.562639
Enthalpy at 298.15 K (Hartree): -288.561695
Free energy at 298.15 K (Hartree): -288.60223
Heat capacity at 298.15 K (cal/mol K): 28.123
Atomization energy at 0 K (kcal/mol): -1508.163915726
Atomization energy at 298.15 K (kcal/mol): -1517.537017659
Atomization enthalpy at 298.15 K (kcal/mol): -1526.42819268
Atomization free energy at 298.15 K (kcal/mol): -1403.792853792