Molecule SMILES: N=C1CC(CCO1)C#N
Rotational constants A, B, C (GHz): 3.22081, 1.15102, 0.88427
Dipole moment mu (Debye): 3.8684
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1254.1229
Zero-point vibrational energy (Hartree): 0.138119
Internal energy at 0 K (Hartree): -418.042875
Internal energy at 298.15 K (Hartree): -418.034824
Enthalpy at 298.15 K (Hartree): -418.03388
Free energy at 298.15 K (Hartree): -418.075903
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1711.692694822
Atomization energy at 298.15 K (kcal/mol): -1721.7497815651
Atomization enthalpy at 298.15 K (kcal/mol): -1731.232697573
Atomization free energy at 298.15 K (kcal/mol): -1595.917911831