Molecule SMILES: CN1CC1COCC#N
Rotational constants A, B, C (GHz): 4.14954, 0.70903, 0.65176
Dipole moment mu (Debye): 4.9556
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1704.8649
Zero-point vibrational energy (Hartree): 0.157498
Internal energy at 0 K (Hartree): -419.164855
Internal energy at 298.15 K (Hartree): -419.155054
Enthalpy at 298.15 K (Hartree): -419.15411
Free energy at 298.15 K (Hartree): -419.201031
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -1787.893622728
Atomization energy at 298.15 K (kcal/mol): -1798.6296742091
Atomization enthalpy at 298.15 K (kcal/mol): -1809.298582227
Atomization free energy at 298.15 K (kcal/mol): -1660.723276297