Molecule SMILES: CCC1C=CN(C)C1=O
Rotational constants A, B, C (GHz): 3.20768, 1.16295, 0.90777
Dipole moment mu (Debye): 2.9654
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1335.3281
Zero-point vibrational energy (Hartree): 0.170683
Internal energy at 0 K (Hartree): -403.202403
Internal energy at 298.15 K (Hartree): -403.192956
Enthalpy at 298.15 K (Hartree): -403.192012
Free energy at 298.15 K (Hartree): -403.236959
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -1960.059502004
Atomization energy at 298.15 K (kcal/mol): -1971.906871924
Atomization enthalpy at 298.15 K (kcal/mol): -1983.168775947
Atomization free energy at 298.15 K (kcal/mol): -1825.4952170261