Molecule SMILES: CCOc1c(non1)N
Rotational constants A, B, C (GHz): 3.36185, 1.08754, 0.8309
Dipole moment mu (Debye): 4.5128
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1344.0581
Zero-point vibrational energy (Hartree): 0.12376
Internal energy at 0 K (Hartree): -471.161707
Internal energy at 298.15 K (Hartree): -471.152969
Enthalpy at 298.15 K (Hartree): -471.152025
Free energy at 298.15 K (Hartree): -471.195687
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1500.980820203
Atomization energy at 298.15 K (kcal/mol): -1509.717000501
Atomization enthalpy at 298.15 K (kcal/mol): -1518.606920504
Atomization free energy at 298.15 K (kcal/mol): -1391.9247760751