Molecule SMILES: C1OC1C12CC3C1CN23
Rotational constants A, B, C (GHz): 3.42662, 1.54885, 1.31438
Dipole moment mu (Debye): 1.9896
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 999.0482
Zero-point vibrational energy (Hartree): 0.148419
Internal energy at 0 K (Hartree): -401.820689
Internal energy at 298.15 K (Hartree): -401.813597
Enthalpy at 298.15 K (Hartree): -401.812653
Free energy at 298.15 K (Hartree): -401.852424
Heat capacity at 298.15 K (cal/mol K): 28.121
Atomization energy at 0 K (kcal/mol): -1720.8731514921
Atomization energy at 298.15 K (kcal/mol): -1732.4211996191
Atomization enthalpy at 298.15 K (kcal/mol): -1742.497111632
Atomization free energy at 298.15 K (kcal/mol): -1597.909625397