Molecule SMILES: CCC(C)C1=NON=N1
Rotational constants A, B, C (GHz): 3.71227, 1.00924, 0.85129
Dipole moment mu (Debye): 3.0169
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.3105
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1364.4995
Zero-point vibrational energy (Hartree): 0.146295
Internal energy at 0 K (Hartree): -435.226043
Internal energy at 298.15 K (Hartree): -435.217087
Enthalpy at 298.15 K (Hartree): -435.216143
Free energy at 298.15 K (Hartree): -435.260669
Heat capacity at 298.15 K (cal/mol K): 31.991
Atomization energy at 0 K (kcal/mol): -1677.685472076
Atomization energy at 298.15 K (kcal/mol): -1688.062588409
Atomization enthalpy at 298.15 K (kcal/mol): -1698.138500422
Atomization free energy at 298.15 K (kcal/mol): -1555.9198606621