Molecule SMILES: CCC1=CCNCC1=O
Rotational constants A, B, C (GHz): 2.74405, 1.31356, 0.96714
Dipole moment mu (Debye): 3.463
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1266.251
Zero-point vibrational energy (Hartree): 0.171913
Internal energy at 0 K (Hartree): -403.178333
Internal energy at 298.15 K (Hartree): -403.169446
Enthalpy at 298.15 K (Hartree): -403.168501
Free energy at 298.15 K (Hartree): -403.212112
Heat capacity at 298.15 K (cal/mol K): 33.288
Atomization energy at 0 K (kcal/mol): -1944.955360374
Atomization energy at 298.15 K (kcal/mol): -1957.1541353341
Atomization enthalpy at 298.15 K (kcal/mol): -1968.415411848
Atomization free energy at 298.15 K (kcal/mol): -1809.9035009031