Molecule SMILES: CC1NC1C1NC1CO
Rotational constants A, B, C (GHz): 4.09935, 0.78659, 0.71614
Dipole moment mu (Debye): 1.9519
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1623.2406
Zero-point vibrational energy (Hartree): 0.182828
Internal energy at 0 K (Hartree): -420.346442
Internal energy at 298.15 K (Hartree): -420.336723
Enthalpy at 298.15 K (Hartree): -420.335779
Free energy at 298.15 K (Hartree): -420.382225
Heat capacity at 298.15 K (cal/mol K): 35.565
Atomization energy at 0 K (kcal/mol): -1901.498479597
Atomization energy at 298.15 K (kcal/mol): -1914.063092304
Atomization enthalpy at 298.15 K (kcal/mol): -1925.917992332
Atomization free energy at 298.15 K (kcal/mol): -1760.710560357