Molecule SMILES: CC1NC(=O)CC(C)=C1
Rotational constants A, B, C (GHz): 1.8697, 1.65546, 0.93247
Dipole moment mu (Debye): 3.7323
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1289.8845
Zero-point vibrational energy (Hartree): 0.171304
Internal energy at 0 K (Hartree): -403.212423
Internal energy at 298.15 K (Hartree): -403.20326
Enthalpy at 298.15 K (Hartree): -403.202316
Free energy at 298.15 K (Hartree): -403.246655
Heat capacity at 298.15 K (cal/mol K): 34.327
Atomization energy at 0 K (kcal/mol): -1966.347142184
Atomization energy at 298.15 K (kcal/mol): -1978.37272466
Atomization enthalpy at 298.15 K (kcal/mol): -1989.634628683
Atomization free energy at 298.15 K (kcal/mol): -1831.57954429