Molecule SMILES: CC12CC1(OC2=N)C#C
Rotational constants A, B, C (GHz): 2.75811, 1.39598, 1.16714
Dipole moment mu (Debye): 2.4732
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1096.3888
Zero-point vibrational energy (Hartree): 0.122015
Internal energy at 0 K (Hartree): -400.691947
Internal energy at 298.15 K (Hartree): -400.683386
Enthalpy at 298.15 K (Hartree): -400.682442
Free energy at 298.15 K (Hartree): -400.724992
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1640.4290077281
Atomization energy at 298.15 K (kcal/mol): -1649.278139646
Atomization enthalpy at 298.15 K (kcal/mol): -1658.168059649
Atomization free energy at 298.15 K (kcal/mol): -1531.658480195