Molecule SMILES: CC(=O)C1=C(CCC1)N
Rotational constants A, B, C (GHz): 2.51843, 1.43225, 0.93898
Dipole moment mu (Debye): 3.0541
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1261.9216
Zero-point vibrational energy (Hartree): 0.171067
Internal energy at 0 K (Hartree): -403.211392
Internal energy at 298.15 K (Hartree): -403.202002
Enthalpy at 298.15 K (Hartree): -403.201057
Free energy at 298.15 K (Hartree): -403.245537
Heat capacity at 298.15 K (cal/mol K): 34.812
Atomization energy at 0 K (kcal/mol): -1965.700180405
Atomization energy at 298.15 K (kcal/mol): -1977.583318338
Atomization enthalpy at 298.15 K (kcal/mol): -1988.844594852
Atomization free energy at 298.15 K (kcal/mol): -1830.877989228