Molecule SMILES: C1C2CC1C1=NNN=C21
Rotational constants A, B, C (GHz): 4.11723, 1.62781, 1.41692
Dipole moment mu (Debye): 1.4621
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 911.9735
Zero-point vibrational energy (Hartree): 0.129211
Internal energy at 0 K (Hartree): -396.888566
Internal energy at 298.15 K (Hartree): -396.882443
Enthalpy at 298.15 K (Hartree): -396.881499
Free energy at 298.15 K (Hartree): -396.918897
Heat capacity at 298.15 K (cal/mol K): 25.086
Atomization energy at 0 K (kcal/mol): -1602.9340899601
Atomization energy at 298.15 K (kcal/mol): -1613.3124613111
Atomization enthalpy at 298.15 K (kcal/mol): -1622.202381314
Atomization free energy at 298.15 K (kcal/mol): -1492.1003128351