Molecule SMILES: CC1(C#C)C2NC2C1O
Rotational constants A, B, C (GHz): 2.54264, 1.42282, 1.31566
Dipole moment mu (Debye): 2.5583
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1067.9167
Zero-point vibrational energy (Hartree): 0.146242
Internal energy at 0 K (Hartree): -401.867481
Internal energy at 298.15 K (Hartree): -401.858742
Enthalpy at 298.15 K (Hartree): -401.857798
Free energy at 298.15 K (Hartree): -401.900364
Heat capacity at 298.15 K (cal/mol K): 34.042
Atomization energy at 0 K (kcal/mol): -1750.23555262
Atomization energy at 298.15 K (kcal/mol): -1760.7500934241
Atomization enthalpy at 298.15 K (kcal/mol): -1770.826005437
Atomization free energy at 298.15 K (kcal/mol): -1627.9924068571