Molecule SMILES: CCOc1c(ocn1)N
Rotational constants A, B, C (GHz): 3.36444, 1.07093, 0.82435
Dipole moment mu (Debye): 1.0252
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1374.3654
Zero-point vibrational energy (Hartree): 0.135766
Internal energy at 0 K (Hartree): -455.164632
Internal energy at 298.15 K (Hartree): -455.155562
Enthalpy at 298.15 K (Hartree): -455.154618
Free energy at 298.15 K (Hartree): -455.199354
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1651.420455372
Atomization energy at 298.15 K (kcal/mol): -1660.837482935
Atomization enthalpy at 298.15 K (kcal/mol): -1670.320398943
Atomization free energy at 298.15 K (kcal/mol): -1536.452648955