Molecule SMILES: CCCC1=NCC(=O)O1
Rotational constants A, B, C (GHz): 5.65404, 0.77649, 0.69438
Dipole moment mu (Debye): 2.4962
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1610.0662
Zero-point vibrational energy (Hartree): 0.147102
Internal energy at 0 K (Hartree): -439.152407
Internal energy at 298.15 K (Hartree): -439.143554
Enthalpy at 298.15 K (Hartree): -439.14261
Free energy at 298.15 K (Hartree): -439.18697
Heat capacity at 298.15 K (cal/mol K): 31.668
Atomization energy at 0 K (kcal/mol): -1792.353329191
Atomization energy at 298.15 K (kcal/mol): -1802.7957064601
Atomization enthalpy at 298.15 K (kcal/mol): -1812.871618473
Atomization free energy at 298.15 K (kcal/mol): -1670.908374876