Molecule SMILES: N#CC12COC1C1NC21
Rotational constants A, B, C (GHz): 2.9911, 1.61738, 1.31044
Dipole moment mu (Debye): 3.6722
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 958.6863
Zero-point vibrational energy (Hartree): 0.113865
Internal energy at 0 K (Hartree): -416.732477
Internal energy at 298.15 K (Hartree): -416.725597
Enthalpy at 298.15 K (Hartree): -416.724653
Free energy at 298.15 K (Hartree): -416.763748
Heat capacity at 298.15 K (cal/mol K): 26.95
Atomization energy at 0 K (kcal/mol): -1517.2577761541
Atomization energy at 298.15 K (kcal/mol): -1526.272570448
Atomization enthalpy at 298.15 K (kcal/mol): -1534.569494446
Atomization free energy at 298.15 K (kcal/mol): -1413.751421622