Molecule SMILES: CCC1=NOC(=N)C=C1
Rotational constants A, B, C (GHz): 4.56358, 1.04181, 0.85709
Dipole moment mu (Debye): 3.6602
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1330.0127
Zero-point vibrational energy (Hartree): 0.135831
Internal energy at 0 K (Hartree): -418.000933
Internal energy at 298.15 K (Hartree): -417.992614
Enthalpy at 298.15 K (Hartree): -417.99167
Free energy at 298.15 K (Hartree): -418.034239
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -1685.373712344
Atomization energy at 298.15 K (kcal/mol): -1695.262626675
Atomization enthalpy at 298.15 K (kcal/mol): -1704.745542683
Atomization free energy at 298.15 K (kcal/mol): -1569.7733768551