Molecule SMILES: CCC1C(OC1=N)C#N
Rotational constants A, B, C (GHz): 2.5491, 1.17042, 0.88591
Dipole moment mu (Debye): 3.126
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2897
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1311.5753
Zero-point vibrational energy (Hartree): 0.135462
Internal energy at 0 K (Hartree): -418.020799
Internal energy at 298.15 K (Hartree): -418.011878
Enthalpy at 298.15 K (Hartree): -418.010934
Free energy at 298.15 K (Hartree): -418.055059
Heat capacity at 298.15 K (cal/mol K): 31.899
Atomization energy at 0 K (kcal/mol): -1697.8398061381
Atomization energy at 298.15 K (kcal/mol): -1707.3509600511
Atomization enthalpy at 298.15 K (kcal/mol): -1716.8338760591
Atomization free energy at 298.15 K (kcal/mol): -1582.8381142351