Molecule SMILES: CCC12OC1CC2C#N
Rotational constants A, B, C (GHz): 2.02468, 1.69098, 1.10704
Dipole moment mu (Debye): 5.0383
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1142.5912
Zero-point vibrational energy (Hartree): 0.146769
Internal energy at 0 K (Hartree): -401.933561
Internal energy at 298.15 K (Hartree): -401.924819
Enthalpy at 298.15 K (Hartree): -401.923875
Free energy at 298.15 K (Hartree): -401.967369
Heat capacity at 298.15 K (cal/mol K): 32.129
Atomization energy at 0 K (kcal/mol): -1791.7013473401
Atomization energy at 298.15 K (kcal/mol): -1802.2140056171
Atomization enthalpy at 298.15 K (kcal/mol): -1812.28991763
Atomization free energy at 298.15 K (kcal/mol): -1670.038647402