Molecule SMILES: OCCC12CCC1N2
Rotational constants A, B, C (GHz): 5.3541, 1.08677, 1.0151
Dipole moment mu (Debye): 1.5381
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1191.9652
Zero-point vibrational energy (Hartree): 0.166124
Internal energy at 0 K (Hartree): -365.016874
Internal energy at 298.15 K (Hartree): -365.008708
Enthalpy at 298.15 K (Hartree): -365.007764
Free energy at 298.15 K (Hartree): -365.049887
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1747.486435691
Atomization energy at 298.15 K (kcal/mol): -1759.2484643871
Atomization enthalpy at 298.15 K (kcal/mol): -1769.917999914
Atomization free energy at 298.15 K (kcal/mol): -1621.0810227311