Molecule SMILES: CCCC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.56787, 1.05497, 0.87145
Dipole moment mu (Debye): 1.8056
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1322.6909
Zero-point vibrational energy (Hartree): 0.152376
Internal energy at 0 K (Hartree): -381.158266
Internal energy at 298.15 K (Hartree): -381.148839
Enthalpy at 298.15 K (Hartree): -381.147895
Free energy at 298.15 K (Hartree): -381.193156
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1687.6070168751
Atomization energy at 298.15 K (kcal/mol): -1697.6885764691
Atomization enthalpy at 298.15 K (kcal/mol): -1707.765115991
Atomization free energy at 298.15 K (kcal/mol): -1568.756812275