Molecule SMILES: CN(C)C1C=CCC1=O
Rotational constants A, B, C (GHz): 2.44517, 1.53219, 1.0317
Dipole moment mu (Debye): 2.5545
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1196.2402
Zero-point vibrational energy (Hartree): 0.17013
Internal energy at 0 K (Hartree): -403.156007
Internal energy at 298.15 K (Hartree): -403.146954
Enthalpy at 298.15 K (Hartree): -403.14601
Free energy at 298.15 K (Hartree): -403.190089
Heat capacity at 298.15 K (cal/mol K): 33.86
Atomization energy at 0 K (kcal/mol): -1930.94559444
Atomization energy at 298.15 K (kcal/mol): -1943.0402029061
Atomization enthalpy at 298.15 K (kcal/mol): -1954.302106929
Atomization free energy at 298.15 K (kcal/mol): -1796.083870196