Molecule SMILES: CC#CC1NC11COC1
Rotational constants A, B, C (GHz): 3.67264, 0.84976, 0.75571
Dipole moment mu (Debye): 1.8062
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1541.4599
Zero-point vibrational energy (Hartree): 0.146246
Internal energy at 0 K (Hartree): -401.86887
Internal energy at 298.15 K (Hartree): -401.85955
Enthalpy at 298.15 K (Hartree): -401.858606
Free energy at 298.15 K (Hartree): -401.9046
Heat capacity at 298.15 K (cal/mol K): 32.682
Atomization energy at 0 K (kcal/mol): -1751.1071626211
Atomization energy at 298.15 K (kcal/mol): -1761.2571206961
Atomization enthalpy at 298.15 K (kcal/mol): -1771.333032709
Atomization free energy at 298.15 K (kcal/mol): -1630.6505349811