Molecule SMILES: NC12CC1COC2C#N
Rotational constants A, B, C (GHz): 2.44699, 1.62563, 1.21024
Dipole moment mu (Debye): 5.1262
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1049.3262
Zero-point vibrational energy (Hartree): 0.137149
Internal energy at 0 K (Hartree): -417.998182
Internal energy at 298.15 K (Hartree): -417.990014
Enthalpy at 298.15 K (Hartree): -417.989069
Free energy at 298.15 K (Hartree): -418.03087
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1683.647435085
Atomization energy at 298.15 K (kcal/mol): -1693.631103275
Atomization enthalpy at 298.15 K (kcal/mol): -1703.113391774
Atomization free energy at 298.15 K (kcal/mol): -1567.659299034