Molecule SMILES: CC(=O)N1CCC1=N
Rotational constants A, B, C (GHz): 3.31528, 1.90161, 1.2365
Dipole moment mu (Debye): 3.4306
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 951.6048
Zero-point vibrational energy (Hartree): 0.130379
Internal energy at 0 K (Hartree): -379.958123
Internal energy at 298.15 K (Hartree): -379.95004
Enthalpy at 298.15 K (Hartree): -379.949096
Free energy at 298.15 K (Hartree): -379.991095
Heat capacity at 298.15 K (cal/mol K): 28.607
Atomization energy at 0 K (kcal/mol): -1562.358103002
Atomization energy at 298.15 K (kcal/mol): -1571.505929204
Atomization enthalpy at 298.15 K (kcal/mol): -1580.396476716
Atomization free energy at 298.15 K (kcal/mol): -1455.675297912