Molecule SMILES: OC1CC1C1NC1C#N
Rotational constants A, B, C (GHz): 3.40466, 1.00625, 0.84226
Dipole moment mu (Debye): 4.8382
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1333.9597
Zero-point vibrational energy (Hartree): 0.135806
Internal energy at 0 K (Hartree): -417.96711
Internal energy at 298.15 K (Hartree): -417.958416
Enthalpy at 298.15 K (Hartree): -417.957471
Free energy at 298.15 K (Hartree): -418.00132
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1664.149475437
Atomization energy at 298.15 K (kcal/mol): -1673.8030738931
Atomization enthalpy at 298.15 K (kcal/mol): -1683.285362392
Atomization free energy at 298.15 K (kcal/mol): -1549.116408084