Molecule SMILES: C1C2CC1C1=C2ON=N1
Rotational constants A, B, C (GHz): 2.84373, 1.55897, 1.18927
Dipole moment mu (Debye): 4.1036
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1019.1788
Zero-point vibrational energy (Hartree): 0.114113
Internal energy at 0 K (Hartree): -416.781964
Internal energy at 298.15 K (Hartree): -416.774963
Enthalpy at 298.15 K (Hartree): -416.774018
Free energy at 298.15 K (Hartree): -416.813752
Heat capacity at 298.15 K (cal/mol K): 26.852
Atomization energy at 0 K (kcal/mol): -1548.3113140371
Atomization energy at 298.15 K (kcal/mol): -1557.2501797421
Atomization enthalpy at 298.15 K (kcal/mol): -1565.5464762311
Atomization free energy at 298.15 K (kcal/mol): -1445.1293816581