Molecule SMILES: CC(C)(C)C(=O)OC=N
Rotational constants A, B, C (GHz): 2.9456, 1.02188, 0.91222
Dipole moment mu (Debye): 0.9595
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1382.7213
Zero-point vibrational energy (Hartree): 0.167623
Internal energy at 0 K (Hartree): -440.332104
Internal energy at 298.15 K (Hartree): -440.321557
Enthalpy at 298.15 K (Hartree): -440.320613
Free energy at 298.15 K (Hartree): -440.368027
Heat capacity at 298.15 K (cal/mol K): 37.562
Atomization energy at 0 K (kcal/mol): -1904.7721940501
Atomization energy at 298.15 K (kcal/mol): -1915.928676561
Atomization enthalpy at 298.15 K (kcal/mol): -1927.190580584
Atomization free energy at 298.15 K (kcal/mol): -1770.809690203