Molecule SMILES: CCC1C(C#N)C1(C)O
Rotational constants A, B, C (GHz): 1.86164, 1.39763, 1.01645
Dipole moment mu (Debye): 3.1956
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1281.936
Zero-point vibrational energy (Hartree): 0.168663
Internal energy at 0 K (Hartree): -403.160958
Internal energy at 298.15 K (Hartree): -403.150794
Enthalpy at 298.15 K (Hartree): -403.14985
Free energy at 298.15 K (Hartree): -403.195909
Heat capacity at 298.15 K (cal/mol K): 37.279
Atomization energy at 0 K (kcal/mol): -1934.052391499
Atomization energy at 298.15 K (kcal/mol): -1945.4498374661
Atomization enthalpy at 298.15 K (kcal/mol): -1956.711741489
Atomization free energy at 298.15 K (kcal/mol): -1799.735972576