Molecule SMILES: c1cn(c(n1)O)C2CC2
Rotational constants A, B, C (GHz): 3.16434, 1.36446, 1.03228
Dipole moment mu (Debye): 2.4946
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1145.4649
Zero-point vibrational energy (Hartree): 0.13767
Internal energy at 0 K (Hartree): -418.028249
Internal energy at 298.15 K (Hartree): -418.020373
Enthalpy at 298.15 K (Hartree): -418.019429
Free energy at 298.15 K (Hartree): -418.061513
Heat capacity at 298.15 K (cal/mol K): 30.023
Atomization energy at 0 K (kcal/mol): -1702.514748188
Atomization energy at 298.15 K (kcal/mol): -1712.6816490061
Atomization enthalpy at 298.15 K (kcal/mol): -1722.164565014
Atomization free energy at 298.15 K (kcal/mol): -1586.888057321