Molecule SMILES: CC(C#N)C(C)C1CO1
Rotational constants A, B, C (GHz): 2.11039, 1.37188, 0.88205
Dipole moment mu (Debye): 3.1766
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1323.7909
Zero-point vibrational energy (Hartree): 0.169174
Internal energy at 0 K (Hartree): -403.147461
Internal energy at 298.15 K (Hartree): -403.137524
Enthalpy at 298.15 K (Hartree): -403.13658
Free energy at 298.15 K (Hartree): -403.182726
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -1925.5829025261
Atomization energy at 298.15 K (kcal/mol): -1937.122793036
Atomization enthalpy at 298.15 K (kcal/mol): -1948.384697059
Atomization free energy at 298.15 K (kcal/mol): -1791.463521429