Molecule SMILES: CCC1=NCC(O1)C=O
Rotational constants A, B, C (GHz): 3.02887, 1.13575, 0.96755
Dipole moment mu (Debye): 2.2735
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1279.4094
Zero-point vibrational energy (Hartree): 0.146731
Internal energy at 0 K (Hartree): -439.116784
Internal energy at 298.15 K (Hartree): -439.107763
Enthalpy at 298.15 K (Hartree): -439.106819
Free energy at 298.15 K (Hartree): -439.151834
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -1769.999576084
Atomization energy at 298.15 K (kcal/mol): -1780.336531841
Atomization enthalpy at 298.15 K (kcal/mol): -1790.412443854
Atomization free energy at 298.15 K (kcal/mol): -1648.860218652