Molecule SMILES: C1NC1C1OCC2CC12
Rotational constants A, B, C (GHz): 3.74455, 1.16663, 0.99755
Dipole moment mu (Debye): 1.1473
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1232.8514
Zero-point vibrational energy (Hartree): 0.173171
Internal energy at 0 K (Hartree): -403.110067
Internal energy at 298.15 K (Hartree): -403.102238
Enthalpy at 298.15 K (Hartree): -403.101294
Free energy at 298.15 K (Hartree): -403.142879
Heat capacity at 298.15 K (cal/mol K): 30.553
Atomization energy at 0 K (kcal/mol): -1902.11783098
Atomization energy at 298.15 K (kcal/mol): -1914.980510462
Atomization enthalpy at 298.15 K (kcal/mol): -1926.242414485
Atomization free energy at 298.15 K (kcal/mol): -1766.459170306