Molecule SMILES: CCC1(OC1C)C#N
Rotational constants A, B, C (GHz): 2.5978, 1.77563, 1.25557
Dipole moment mu (Debye): 4.1617
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1021.4789
Zero-point vibrational energy (Hartree): 0.14003
Internal energy at 0 K (Hartree): -363.86569
Internal energy at 298.15 K (Hartree): -363.856796
Enthalpy at 298.15 K (Hartree): -363.855852
Free energy at 298.15 K (Hartree): -363.899251
Heat capacity at 298.15 K (cal/mol K): 31.529
Atomization energy at 0 K (kcal/mol): -1652.959734949
Atomization energy at 298.15 K (kcal/mol): -1662.487831605
Atomization enthalpy at 298.15 K (kcal/mol): -1671.971375122
Atomization free energy at 298.15 K (kcal/mol): -1540.269158693