Molecule SMILES: N#CCC12COCC1N2
Rotational constants A, B, C (GHz): 3.9109, 1.10548, 0.98672
Dipole moment mu (Debye): 4.4178
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1192.5001
Zero-point vibrational energy (Hartree): 0.137801
Internal energy at 0 K (Hartree): -418.000299
Internal energy at 298.15 K (Hartree): -417.992465
Enthalpy at 298.15 K (Hartree): -417.991521
Free energy at 298.15 K (Hartree): -418.033213
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1684.975871638
Atomization energy at 298.15 K (kcal/mol): -1695.169127834
Atomization enthalpy at 298.15 K (kcal/mol): -1704.652043842
Atomization free energy at 298.15 K (kcal/mol): -1569.129552621