Molecule SMILES: CC1=C(CCC1=O)NC
Rotational constants A, B, C (GHz): 2.86237, 1.21733, 0.874
Dipole moment mu (Debye): 6.0016
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1338.5623
Zero-point vibrational energy (Hartree): 0.17073
Internal energy at 0 K (Hartree): -403.205609
Internal energy at 298.15 K (Hartree): -403.195784
Enthalpy at 298.15 K (Hartree): -403.19484
Free energy at 298.15 K (Hartree): -403.24064
Heat capacity at 298.15 K (cal/mol K): 35.09
Atomization energy at 0 K (kcal/mol): -1962.071295858
Atomization energy at 298.15 K (kcal/mol): -1973.6814673761
Atomization enthalpy at 298.15 K (kcal/mol): -1984.943371399
Atomization free energy at 298.15 K (kcal/mol): -1827.805077655