Molecule SMILES: CC1CC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.53902, 1.77621, 1.24113
Dipole moment mu (Debye): 0.8327
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 950.285
Zero-point vibrational energy (Hartree): 0.132115
Internal energy at 0 K (Hartree): -379.990485
Internal energy at 298.15 K (Hartree): -379.983004
Enthalpy at 298.15 K (Hartree): -379.982059
Free energy at 298.15 K (Hartree): -380.022702
Heat capacity at 298.15 K (cal/mol K): 27.872
Atomization energy at 0 K (kcal/mol): -1582.66554926
Atomization energy at 298.15 K (kcal/mol): -1592.19113588
Atomization enthalpy at 298.15 K (kcal/mol): -1601.081055883
Atomization free energy at 298.15 K (kcal/mol): -1475.508974875