Molecule SMILES: CCC1(NCC1=O)C=O
Rotational constants A, B, C (GHz): 2.01891, 1.46068, 1.22038
Dipole moment mu (Debye): 1.1076
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1141.0931
Zero-point vibrational energy (Hartree): 0.145349
Internal energy at 0 K (Hartree): -439.092149
Internal energy at 298.15 K (Hartree): -439.082792
Enthalpy at 298.15 K (Hartree): -439.081847
Free energy at 298.15 K (Hartree): -439.126695
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1754.5408918691
Atomization energy at 298.15 K (kcal/mol): -1764.667004602
Atomization enthalpy at 298.15 K (kcal/mol): -1774.742289106
Atomization free energy at 298.15 K (kcal/mol): -1633.085269901