Molecule SMILES: CCC1=CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.19558, 1.17541, 0.96321
Dipole moment mu (Debye): 4.4601
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1254.9823
Zero-point vibrational energy (Hartree): 0.148307
Internal energy at 0 K (Hartree): -401.95381
Internal energy at 298.15 K (Hartree): -401.945548
Enthalpy at 298.15 K (Hartree): -401.944604
Free energy at 298.15 K (Hartree): -401.987147
Heat capacity at 298.15 K (cal/mol K): 31.029
Atomization energy at 0 K (kcal/mol): -1804.407777081
Atomization energy at 298.15 K (kcal/mol): -1815.221639678
Atomization enthalpy at 298.15 K (kcal/mol): -1825.297551691
Atomization free energy at 298.15 K (kcal/mol): -1682.4495204041