Molecule SMILES: CCC1NC11CC2OC12
Rotational constants A, B, C (GHz): 4.19128, 0.93985, 0.926
Dipole moment mu (Debye): 1.0621
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1369.953
Zero-point vibrational energy (Hartree): 0.170283
Internal energy at 0 K (Hartree): -403.0812
Internal energy at 298.15 K (Hartree): -403.072589
Enthalpy at 298.15 K (Hartree): -403.071645
Free energy at 298.15 K (Hartree): -403.114748
Heat capacity at 298.15 K (cal/mol K): 32.869
Atomization energy at 0 K (kcal/mol): -1884.0035286771
Atomization energy at 298.15 K (kcal/mol): -1896.3754961211
Atomization enthalpy at 298.15 K (kcal/mol): -1907.637400144
Atomization free energy at 298.15 K (kcal/mol): -1748.8067146271