Molecule SMILES: c1cnn(c1O)C2CC2
Rotational constants A, B, C (GHz): 3.06037, 1.42255, 1.05273
Dipole moment mu (Debye): 2.5548
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1131.2073
Zero-point vibrational energy (Hartree): 0.137377
Internal energy at 0 K (Hartree): -418.007249
Internal energy at 298.15 K (Hartree): -417.999251
Enthalpy at 298.15 K (Hartree): -417.998307
Free energy at 298.15 K (Hartree): -418.04049
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1689.337059188
Atomization energy at 298.15 K (kcal/mol): -1699.4274039081
Atomization enthalpy at 298.15 K (kcal/mol): -1708.910319916
Atomization free energy at 298.15 K (kcal/mol): -1573.695935614