Molecule SMILES: CCC1(C)NC(=O)C=C1
Rotational constants A, B, C (GHz): 2.81407, 1.19391, 1.06809
Dipole moment mu (Debye): 4.3977
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1237.3994
Zero-point vibrational energy (Hartree): 0.170705
Internal energy at 0 K (Hartree): -403.207672
Internal energy at 298.15 K (Hartree): -403.198461
Enthalpy at 298.15 K (Hartree): -403.197517
Free energy at 298.15 K (Hartree): -403.241488
Heat capacity at 298.15 K (cal/mol K): 35.018
Atomization energy at 0 K (kcal/mol): -1963.365846925
Atomization energy at 298.15 K (kcal/mol): -1975.3613089691
Atomization enthalpy at 298.15 K (kcal/mol): -1986.623212992
Atomization free energy at 298.15 K (kcal/mol): -1828.337205287