Molecule SMILES: CC1C2C3N2C(=N)C13O
Rotational constants A, B, C (GHz): 2.16171, 1.8867, 1.64738
Dipole moment mu (Debye): 1.6575
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 941.0784
Zero-point vibrational energy (Hartree): 0.135717
Internal energy at 0 K (Hartree): -417.94754
Internal energy at 298.15 K (Hartree): -417.939673
Enthalpy at 298.15 K (Hartree): -417.938729
Free energy at 298.15 K (Hartree): -417.979494
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1651.869124307
Atomization energy at 298.15 K (kcal/mol): -1662.0416727061
Atomization enthalpy at 298.15 K (kcal/mol): -1671.5245887141
Atomization free energy at 298.15 K (kcal/mol): -1535.42039665