Molecule SMILES: N#CC1C2OC1C2=O
Rotational constants A, B, C (GHz): 7.1056, 1.39006, 1.34079
Dipole moment mu (Debye): 2.1431
Isotropic polarizability alpha (Bohr^3): 56.39
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 854.5224
Zero-point vibrational energy (Hartree): 0.071302
Internal energy at 0 K (Hartree): -397.338468
Internal energy at 298.15 K (Hartree): -397.332114
Enthalpy at 298.15 K (Hartree): -397.331169
Free energy at 298.15 K (Hartree): -397.369158
Heat capacity at 298.15 K (cal/mol K): 22.994
Atomization energy at 0 K (kcal/mol): -1186.47519193
Atomization energy at 298.15 K (kcal/mol): -1192.265217473
Atomization enthalpy at 298.15 K (kcal/mol): -1198.190157451
Atomization free energy at 298.15 K (kcal/mol): -1111.839898979