Molecule SMILES: CCNc1conc1O
Rotational constants A, B, C (GHz): 3.35969, 1.00827, 0.78502
Dipole moment mu (Debye): 3.0779
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1420.3474
Zero-point vibrational energy (Hartree): 0.136026
Internal energy at 0 K (Hartree): -455.130742
Internal energy at 298.15 K (Hartree): -455.121981
Enthalpy at 298.15 K (Hartree): -455.121037
Free energy at 298.15 K (Hartree): -455.164787
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1630.154175362
Atomization energy at 298.15 K (kcal/mol): -1639.765103206
Atomization enthalpy at 298.15 K (kcal/mol): -1649.248019214
Atomization free energy at 298.15 K (kcal/mol): -1514.761545352