Molecule SMILES: N=CN1C(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.30854, 1.80595, 1.02605
Dipole moment mu (Debye): 2.6805
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1088.5234
Zero-point vibrational energy (Hartree): 0.113345
Internal energy at 0 K (Hartree): -454.024106
Internal energy at 298.15 K (Hartree): -454.016023
Enthalpy at 298.15 K (Hartree): -454.015079
Free energy at 298.15 K (Hartree): -454.057873
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1563.581745552
Atomization energy at 298.15 K (kcal/mol): -1571.84101901
Atomization enthalpy at 298.15 K (kcal/mol): -1580.137943008
Atomization free energy at 298.15 K (kcal/mol): -1461.385629812