Molecule SMILES: O=CC12CC1NC=N2
Rotational constants A, B, C (GHz): 4.71461, 1.79959, 1.5389
Dipole moment mu (Debye): 4.0687
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 807.4525
Zero-point vibrational energy (Hartree): 0.107954
Internal energy at 0 K (Hartree): -378.725718
Internal energy at 298.15 K (Hartree): -378.719042
Enthalpy at 298.15 K (Hartree): -378.718097
Free energy at 298.15 K (Hartree): -378.75642
Heat capacity at 298.15 K (cal/mol K): 25.307
Atomization energy at 0 K (kcal/mol): -1416.864493771
Atomization energy at 298.15 K (kcal/mol): -1425.1181196481
Atomization enthalpy at 298.15 K (kcal/mol): -1432.822047641
Atomization free energy at 298.15 K (kcal/mol): -1322.128205023