Molecule SMILES: C1C2NC22CCOCC12
Rotational constants A, B, C (GHz): 2.97899, 1.64092, 1.21956
Dipole moment mu (Debye): 1.1879
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 1047.6587
Zero-point vibrational energy (Hartree): 0.17447
Internal energy at 0 K (Hartree): -403.11364
Internal energy at 298.15 K (Hartree): -403.106517
Enthalpy at 298.15 K (Hartree): -403.105573
Free energy at 298.15 K (Hartree): -403.144946
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -1904.359920637
Atomization energy at 298.15 K (kcal/mol): -1917.6656214731
Atomization enthalpy at 298.15 K (kcal/mol): -1928.927525496
Atomization free energy at 298.15 K (kcal/mol): -1767.756231409