Molecule SMILES: CC1CC(C#N)C1C=O
Rotational constants A, B, C (GHz): 2.1898, 1.3781, 0.95502
Dipole moment mu (Debye): 4.9978
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1239.5321
Zero-point vibrational energy (Hartree): 0.146461
Internal energy at 0 K (Hartree): -401.962963
Internal energy at 298.15 K (Hartree): -401.953793
Enthalpy at 298.15 K (Hartree): -401.952849
Free energy at 298.15 K (Hartree): -401.997687
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1810.151366958
Atomization energy at 298.15 K (kcal/mol): -1820.3954513831
Atomization enthalpy at 298.15 K (kcal/mol): -1830.471363396
Atomization free energy at 298.15 K (kcal/mol): -1689.0634652641