Molecule SMILES: CC1(CCOC1)C(N)=O
Rotational constants A, B, C (GHz): 2.67615, 1.28345, 1.16514
Dipole moment mu (Debye): 2.721
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1158.256
Zero-point vibrational energy (Hartree): 0.171199
Internal energy at 0 K (Hartree): -440.326274
Internal energy at 298.15 K (Hartree): -440.316737
Enthalpy at 298.15 K (Hartree): -440.315793
Free energy at 298.15 K (Hartree): -440.361646
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -1901.1138165801
Atomization energy at 298.15 K (kcal/mol): -1912.904083181
Atomization enthalpy at 298.15 K (kcal/mol): -1924.165987204
Atomization free energy at 298.15 K (kcal/mol): -1766.8055552741