Molecule SMILES: CCNc1c(nco1)O
Rotational constants A, B, C (GHz): 3.30018, 1.03891, 0.82525
Dipole moment mu (Debye): 1.0333
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1384.1091
Zero-point vibrational energy (Hartree): 0.136182
Internal energy at 0 K (Hartree): -455.166874
Internal energy at 298.15 K (Hartree): -455.157921
Enthalpy at 298.15 K (Hartree): -455.156976
Free energy at 298.15 K (Hartree): -455.201676
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1652.8273305501
Atomization energy at 298.15 K (kcal/mol): -1662.317776666
Atomization enthalpy at 298.15 K (kcal/mol): -1671.800065165
Atomization free energy at 298.15 K (kcal/mol): -1537.909724853