Molecule SMILES: CC1CC(=N)OC1C#C
Rotational constants A, B, C (GHz): 2.41113, 1.44171, 1.07186
Dipole moment mu (Debye): 3.077
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1166.5529
Zero-point vibrational energy (Hartree): 0.147091
Internal energy at 0 K (Hartree): -401.940238
Internal energy at 298.15 K (Hartree): -401.931511
Enthalpy at 298.15 K (Hartree): -401.930567
Free energy at 298.15 K (Hartree): -401.973667
Heat capacity at 298.15 K (cal/mol K): 33.01
Atomization energy at 0 K (kcal/mol): -1795.891224933
Atomization energy at 298.15 K (kcal/mol): -1806.413295845
Atomization enthalpy at 298.15 K (kcal/mol): -1816.489207858
Atomization free energy at 298.15 K (kcal/mol): -1673.990699084