Molecule SMILES: CCC12CC1OC2C#N
Rotational constants A, B, C (GHz): 2.06804, 1.59391, 1.09396
Dipole moment mu (Debye): 4.5516
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1155.9249
Zero-point vibrational energy (Hartree): 0.146657
Internal energy at 0 K (Hartree): -401.918673
Internal energy at 298.15 K (Hartree): -401.909948
Enthalpy at 298.15 K (Hartree): -401.909004
Free energy at 298.15 K (Hartree): -401.952494
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1782.3589933481
Atomization energy at 298.15 K (kcal/mol): -1792.8823192781
Atomization enthalpy at 298.15 K (kcal/mol): -1802.958231291
Atomization free energy at 298.15 K (kcal/mol): -1660.7044510271