Molecule SMILES: CC1(O)C2NC2C1C#C
Rotational constants A, B, C (GHz): 2.27397, 1.58294, 1.26349
Dipole moment mu (Debye): 0.7334
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1071.4904
Zero-point vibrational energy (Hartree): 0.145399
Internal energy at 0 K (Hartree): -401.865428
Internal energy at 298.15 K (Hartree): -401.856564
Enthalpy at 298.15 K (Hartree): -401.85562
Free energy at 298.15 K (Hartree): -401.898346
Heat capacity at 298.15 K (cal/mol K): 34.605
Atomization energy at 0 K (kcal/mol): -1748.947276643
Atomization energy at 298.15 K (kcal/mol): -1759.383378822
Atomization enthalpy at 298.15 K (kcal/mol): -1769.459290835
Atomization free energy at 298.15 K (kcal/mol): -1626.726093695