Molecule SMILES: CC(=N)OC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.50696, 1.30393, 1.07392
Dipole moment mu (Debye): 4.6622
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1192.2547
Zero-point vibrational energy (Hartree): 0.134109
Internal energy at 0 K (Hartree): -418.012659
Internal energy at 298.15 K (Hartree): -418.003439
Enthalpy at 298.15 K (Hartree): -418.002495
Free energy at 298.15 K (Hartree): -418.047134
Heat capacity at 298.15 K (cal/mol K): 33.2
Atomization energy at 0 K (kcal/mol): -1692.731882878
Atomization energy at 298.15 K (kcal/mol): -1702.0554116
Atomization enthalpy at 298.15 K (kcal/mol): -1711.538327608
Atomization free energy at 298.15 K (kcal/mol): -1577.86510541