Molecule SMILES: N#CCC12OC3C1NC23
Rotational constants A, B, C (GHz): 3.78195, 1.23779, 1.14282
Dipole moment mu (Debye): 4.7785
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1067.5567
Zero-point vibrational energy (Hartree): 0.112543
Internal energy at 0 K (Hartree): -416.700097
Internal energy at 298.15 K (Hartree): -416.692878
Enthalpy at 298.15 K (Hartree): -416.691933
Free energy at 298.15 K (Hartree): -416.732361
Heat capacity at 298.15 K (cal/mol K): 27.36
Atomization energy at 0 K (kcal/mol): -1496.9390347341
Atomization energy at 298.15 K (kcal/mol): -1505.741103477
Atomization enthalpy at 298.15 K (kcal/mol): -1514.037399966
Atomization free energy at 298.15 K (kcal/mol): -1394.055796639