Molecule SMILES: CC1(COC1)NC=O
Rotational constants A, B, C (GHz): 3.68459, 1.51222, 1.44292
Dipole moment mu (Debye): 3.5137
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 935.9809
Zero-point vibrational energy (Hartree): 0.141297
Internal energy at 0 K (Hartree): -401.001943
Internal energy at 298.15 K (Hartree): -400.993569
Enthalpy at 298.15 K (Hartree): -400.992625
Free energy at 298.15 K (Hartree): -401.035241
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1601.783865963
Atomization energy at 298.15 K (kcal/mol): -1611.63763979
Atomization enthalpy at 298.15 K (kcal/mol): -1621.121183307
Atomization free energy at 298.15 K (kcal/mol): -1488.672231168