Molecule SMILES: CC12C3C4C1C1C2C3N41
Rotational constants A, B, C (GHz): 3.38072, 1.95034, 1.95023
Dipole moment mu (Debye): 1.995
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 829.2818
Zero-point vibrational energy (Hartree): 0.149605
Internal energy at 0 K (Hartree): -364.685406
Internal energy at 298.15 K (Hartree): -364.679346
Enthalpy at 298.15 K (Hartree): -364.678402
Free energy at 298.15 K (Hartree): -364.715401
Heat capacity at 298.15 K (cal/mol K): 26.115
Atomization energy at 0 K (kcal/mol): -1772.6577042081
Atomization energy at 298.15 K (kcal/mol): -1784.8539691321
Atomization enthalpy at 298.15 K (kcal/mol): -1794.929881145
Atomization free energy at 298.15 K (kcal/mol): -1648.8583361251