Molecule SMILES: CC1=C(NCCC1=O)C
Rotational constants A, B, C (GHz): 2.10817, 1.75747, 0.997
Dipole moment mu (Debye): 5.1613
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1206.1694
Zero-point vibrational energy (Hartree): 0.17128
Internal energy at 0 K (Hartree): -403.203212
Internal energy at 298.15 K (Hartree): -403.193824
Enthalpy at 298.15 K (Hartree): -403.19288
Free energy at 298.15 K (Hartree): -403.237631
Heat capacity at 298.15 K (cal/mol K): 34.609
Atomization energy at 0 K (kcal/mol): -1960.5671567851
Atomization energy at 298.15 K (kcal/mol): -1972.4515497361
Atomization enthalpy at 298.15 K (kcal/mol): -1983.713453759
Atomization free energy at 298.15 K (kcal/mol): -1825.9169030741