Molecule SMILES: CCC(C)(OC=O)C#N
Rotational constants A, B, C (GHz): 1.82609, 1.37278, 0.98069
Dipole moment mu (Debye): 4.1619
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1279.5394
Zero-point vibrational energy (Hartree): 0.144166
Internal energy at 0 K (Hartree): -439.123508
Internal energy at 298.15 K (Hartree): -439.113307
Enthalpy at 298.15 K (Hartree): -439.112363
Free energy at 298.15 K (Hartree): -439.158799
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -1774.2189466001
Atomization energy at 298.15 K (kcal/mol): -1783.8154417371
Atomization enthalpy at 298.15 K (kcal/mol): -1793.8913537501
Atomization free energy at 298.15 K (kcal/mol): -1653.230818837