Molecule SMILES: OCC1NC1CO
Rotational constants A, B, C (GHz): 6.2489, 1.33991, 1.27851
Dipole moment mu (Debye): 1.4757
Isotropic polarizability alpha (Bohr^3): 56.97
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 947.205
Zero-point vibrational energy (Hartree): 0.137167
Internal energy at 0 K (Hartree): -362.870426
Internal energy at 298.15 K (Hartree): -362.86265
Enthalpy at 298.15 K (Hartree): -362.861706
Free energy at 298.15 K (Hartree): -362.902952
Heat capacity at 298.15 K (cal/mol K): 27.619
Atomization energy at 0 K (kcal/mol): -1423.103815758
Atomization energy at 298.15 K (kcal/mol): -1432.443659714
Atomization enthalpy at 298.15 K (kcal/mol): -1441.334834735
Atomization free energy at 298.15 K (kcal/mol): -1318.6348624201