Molecule SMILES: Cc1cn2c(c1O)CC2
Rotational constants A, B, C (GHz): 3.15603, 1.43298, 1.00776
Dipole moment mu (Debye): 1.394
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1173.7135
Zero-point vibrational energy (Hartree): 0.148021
Internal energy at 0 K (Hartree): -401.947884
Internal energy at 298.15 K (Hartree): -401.939154
Enthalpy at 298.15 K (Hartree): -401.93821
Free energy at 298.15 K (Hartree): -401.981422
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1800.689158747
Atomization energy at 298.15 K (kcal/mol): -1811.209347132
Atomization enthalpy at 298.15 K (kcal/mol): -1821.285259145
Atomization free energy at 298.15 K (kcal/mol): -1678.857031379