Molecule SMILES: OCCC12COCC1N2
Rotational constants A, B, C (GHz): 4.20775, 0.89189, 0.82225
Dipole moment mu (Debye): 1.4645
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1425.855
Zero-point vibrational energy (Hartree): 0.172187
Internal energy at 0 K (Hartree): -440.257653
Internal energy at 298.15 K (Hartree): -440.248906
Enthalpy at 298.15 K (Hartree): -440.247962
Free energy at 298.15 K (Hartree): -440.291582
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1858.0535214911
Atomization energy at 298.15 K (kcal/mol): -1870.3395202021
Atomization enthalpy at 298.15 K (kcal/mol): -1881.601424225
Atomization free energy at 298.15 K (kcal/mol): -1722.839764698