Molecule SMILES: CC1NC(=O)CCC=C1
Rotational constants A, B, C (GHz): 2.18747, 1.59128, 1.00643
Dipole moment mu (Debye): 3.7237
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1213.8591
Zero-point vibrational energy (Hartree): 0.172566
Internal energy at 0 K (Hartree): -403.196091
Internal energy at 298.15 K (Hartree): -403.187422
Enthalpy at 298.15 K (Hartree): -403.186478
Free energy at 298.15 K (Hartree): -403.2296
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1956.098665196
Atomization energy at 298.15 K (kcal/mol): -1968.4342371181
Atomization enthalpy at 298.15 K (kcal/mol): -1979.696141141
Atomization free energy at 298.15 K (kcal/mol): -1820.877378295