Molecule SMILES: C1NC1C1NC1C1CO1
Rotational constants A, B, C (GHz): 3.30841, 1.07611, 0.94017
Dipole moment mu (Debye): 1.6319
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1298.6174
Zero-point vibrational energy (Hartree): 0.160203
Internal energy at 0 K (Hartree): -419.118667
Internal energy at 298.15 K (Hartree): -419.110233
Enthalpy at 298.15 K (Hartree): -419.109288
Free energy at 298.15 K (Hartree): -419.152573
Heat capacity at 298.15 K (cal/mol K): 31.347
Atomization energy at 0 K (kcal/mol): -1758.910237036
Atomization energy at 298.15 K (kcal/mol): -1770.50409332
Atomization enthalpy at 298.15 K (kcal/mol): -1781.172373829
Atomization free energy at 298.15 K (kcal/mol): -1630.315445175