Molecule SMILES: O=CN1CC1CCC#N
Rotational constants A, B, C (GHz): 3.30564, 0.79216, 0.69595
Dipole moment mu (Debye): 4.0117
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1566.1572
Zero-point vibrational energy (Hartree): 0.135246
Internal energy at 0 K (Hartree): -418.01422
Internal energy at 298.15 K (Hartree): -418.005129
Enthalpy at 298.15 K (Hartree): -418.004184
Free energy at 298.15 K (Hartree): -418.049311
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1693.7114244271
Atomization energy at 298.15 K (kcal/mol): -1703.11590181
Atomization enthalpy at 298.15 K (kcal/mol): -1712.598190309
Atomization free energy at 298.15 K (kcal/mol): -1579.231192503