Molecule SMILES: CCC1CC(=O)N1C=N
Rotational constants A, B, C (GHz): 2.20051, 1.38626, 0.90889
Dipole moment mu (Debye): 5.4721
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1299.5162
Zero-point vibrational energy (Hartree): 0.158804
Internal energy at 0 K (Hartree): -419.235771
Internal energy at 298.15 K (Hartree): -419.226469
Enthalpy at 298.15 K (Hartree): -419.225525
Free energy at 298.15 K (Hartree): -419.270439
Heat capacity at 298.15 K (cal/mol K): 33.457
Atomization energy at 0 K (kcal/mol): -1832.3940509721
Atomization energy at 298.15 K (kcal/mol): -1843.4432294441
Atomization enthalpy at 298.15 K (kcal/mol): -1854.1121374621
Atomization free energy at 298.15 K (kcal/mol): -1704.2774209691