Molecule SMILES: OC(C#C)C1CC2NC12
Rotational constants A, B, C (GHz): 2.95082, 1.22245, 0.97693
Dipole moment mu (Debye): 2.9299
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1219.8098
Zero-point vibrational energy (Hartree): 0.146673
Internal energy at 0 K (Hartree): -401.855291
Internal energy at 298.15 K (Hartree): -401.846559
Enthalpy at 298.15 K (Hartree): -401.845614
Free energy at 298.15 K (Hartree): -401.888886
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1742.5862179101
Atomization energy at 298.15 K (kcal/mol): -1753.1051512771
Atomization enthalpy at 298.15 K (kcal/mol): -1763.180435781
Atomization free energy at 298.15 K (kcal/mol): -1620.789858555