Molecule SMILES: C1C2NC22CCCOC12
Rotational constants A, B, C (GHz): 2.90642, 1.70429, 1.24564
Dipole moment mu (Debye): 0.7433
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1039.4897
Zero-point vibrational energy (Hartree): 0.174112
Internal energy at 0 K (Hartree): -403.117017
Internal energy at 298.15 K (Hartree): -403.109837
Enthalpy at 298.15 K (Hartree): -403.108893
Free energy at 298.15 K (Hartree): -403.148339
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1906.47901853
Atomization energy at 298.15 K (kcal/mol): -1919.7489513531
Atomization enthalpy at 298.15 K (kcal/mol): -1931.010855376
Atomization free energy at 298.15 K (kcal/mol): -1769.8853694461