Molecule SMILES: CC#CC1OCC2NC12
Rotational constants A, B, C (GHz): 4.07404, 0.93401, 0.84032
Dipole moment mu (Debye): 2.6198
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1424.1556
Zero-point vibrational energy (Hartree): 0.14763
Internal energy at 0 K (Hartree): -401.893479
Internal energy at 298.15 K (Hartree): -401.8847
Enthalpy at 298.15 K (Hartree): -401.883755
Free energy at 298.15 K (Hartree): -401.92891
Heat capacity at 298.15 K (cal/mol K): 31.459
Atomization energy at 0 K (kcal/mol): -1766.5495316021
Atomization energy at 298.15 K (kcal/mol): -1777.038972046
Atomization enthalpy at 298.15 K (kcal/mol): -1787.11425655
Atomization free energy at 298.15 K (kcal/mol): -1645.905278771