Molecule SMILES: C1NC11C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.37319, 1.55736, 1.51682
Dipole moment mu (Debye): 0.6709
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 907.0462
Zero-point vibrational energy (Hartree): 0.138382
Internal energy at 0 K (Hartree): -380.740722
Internal energy at 298.15 K (Hartree): -380.734571
Enthalpy at 298.15 K (Hartree): -380.733627
Free energy at 298.15 K (Hartree): -380.771013
Heat capacity at 298.15 K (cal/mol K): 26.007
Atomization energy at 0 K (kcal/mol): -1658.764820708
Atomization energy at 298.15 K (kcal/mol): -1670.0148020601
Atomization enthalpy at 298.15 K (kcal/mol): -1679.497718068
Atomization free energy at 298.15 K (kcal/mol): -1541.528569256