Molecule SMILES: CCC1OC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.45436, 1.47669, 1.03148
Dipole moment mu (Debye): 4.2591
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1179.4818
Zero-point vibrational energy (Hartree): 0.148449
Internal energy at 0 K (Hartree): -439.144702
Internal energy at 298.15 K (Hartree): -439.136121
Enthalpy at 298.15 K (Hartree): -439.135177
Free energy at 298.15 K (Hartree): -439.178489
Heat capacity at 298.15 K (cal/mol K): 31.854
Atomization energy at 0 K (kcal/mol): -1787.5183723461
Atomization energy at 298.15 K (kcal/mol): -1798.131432063
Atomization enthalpy at 298.15 K (kcal/mol): -1808.207344076
Atomization free energy at 298.15 K (kcal/mol): -1665.586471047