Molecule SMILES: CC1=C(CN(C1)C=O)C
Rotational constants A, B, C (GHz): 3.15745, 1.08368, 0.8232
Dipole moment mu (Debye): 4.4562
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1402.6345
Zero-point vibrational energy (Hartree): 0.170172
Internal energy at 0 K (Hartree): -403.201455
Internal energy at 298.15 K (Hartree): -403.191843
Enthalpy at 298.15 K (Hartree): -403.190899
Free energy at 298.15 K (Hartree): -403.236328
Heat capacity at 298.15 K (cal/mol K): 34.385
Atomization energy at 0 K (kcal/mol): -1959.464623472
Atomization energy at 298.15 K (kcal/mol): -1971.2084544071
Atomization enthalpy at 298.15 K (kcal/mol): -1982.47035843
Atomization free energy at 298.15 K (kcal/mol): -1825.0992588471