Molecule SMILES: CCC1C=C(C)NC1=O
Rotational constants A, B, C (GHz): 3.18558, 1.13362, 0.88343
Dipole moment mu (Debye): 3.509
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1362.1752
Zero-point vibrational energy (Hartree): 0.170556
Internal energy at 0 K (Hartree): -403.212917
Internal energy at 298.15 K (Hartree): -403.203496
Enthalpy at 298.15 K (Hartree): -403.202552
Free energy at 298.15 K (Hartree): -403.247111
Heat capacity at 298.15 K (cal/mol K): 35.014
Atomization energy at 0 K (kcal/mol): -1966.6571316301
Atomization energy at 298.15 K (kcal/mol): -1978.520816784
Atomization enthalpy at 298.15 K (kcal/mol): -1989.782720807
Atomization free energy at 298.15 K (kcal/mol): -1831.8656883941