Molecule SMILES: N#CC1NC2COC12
Rotational constants A, B, C (GHz): 4.1538, 1.79939, 1.52998
Dipole moment mu (Debye): 5.8497
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 823.8302
Zero-point vibrational energy (Hartree): 0.108593
Internal energy at 0 K (Hartree): -378.672451
Internal energy at 298.15 K (Hartree): -378.665855
Enthalpy at 298.15 K (Hartree): -378.664911
Free energy at 298.15 K (Hartree): -378.703563
Heat capacity at 298.15 K (cal/mol K): 24.446
Atomization energy at 0 K (kcal/mol): -1383.438971868
Atomization energy at 298.15 K (kcal/mol): -1391.742798465
Atomization enthalpy at 298.15 K (kcal/mol): -1399.447353967
Atomization free energy at 298.15 K (kcal/mol): -1288.95996181