Molecule SMILES: CC1NC1(C)C(O)C#C
Rotational constants A, B, C (GHz): 3.02867, 1.12884, 0.95133
Dipole moment mu (Debye): 2.1413
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1304.4305
Zero-point vibrational energy (Hartree): 0.167587
Internal energy at 0 K (Hartree): -403.08925
Internal energy at 298.15 K (Hartree): -403.07871
Enthalpy at 298.15 K (Hartree): -403.077765
Free energy at 298.15 K (Hartree): -403.124582
Heat capacity at 298.15 K (cal/mol K): 38.563
Atomization energy at 0 K (kcal/mol): -1889.054976127
Atomization energy at 298.15 K (kcal/mol): -1900.2164787101
Atomization enthalpy at 298.15 K (kcal/mol): -1911.477755224
Atomization free energy at 298.15 K (kcal/mol): -1754.977638133