Molecule SMILES: CC(C)C(=NO)CC#N
Rotational constants A, B, C (GHz): 2.03899, 1.24653, 1.00283
Dipole moment mu (Debye): 3.6026
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1278.6556
Zero-point vibrational energy (Hartree): 0.157106
Internal energy at 0 K (Hartree): -419.188432
Internal energy at 298.15 K (Hartree): -419.178265
Enthalpy at 298.15 K (Hartree): -419.177321
Free energy at 298.15 K (Hartree): -419.223635
Heat capacity at 298.15 K (cal/mol K): 36.742
Atomization energy at 0 K (kcal/mol): -1802.688402421
Atomization energy at 298.15 K (kcal/mol): -1813.1947856081
Atomization enthalpy at 298.15 K (kcal/mol): -1823.863693626
Atomization free energy at 298.15 K (kcal/mol): -1674.9074897331