Molecule SMILES: C1NC11CCOC1
Rotational constants A, B, C (GHz): 5.53989, 2.25827, 1.9113
Dipole moment mu (Debye): 1.5348
Isotropic polarizability alpha (Bohr^3): 60.04
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 703.8903
Zero-point vibrational energy (Hartree): 0.138827
Internal energy at 0 K (Hartree): -325.748612
Internal energy at 298.15 K (Hartree): -325.742299
Enthalpy at 298.15 K (Hartree): -325.741355
Free energy at 298.15 K (Hartree): -325.779277
Heat capacity at 298.15 K (cal/mol K): 23.716
Atomization energy at 0 K (kcal/mol): -1483.340287195
Atomization energy at 298.15 K (kcal/mol): -1493.598804327
Atomization enthalpy at 298.15 K (kcal/mol): -1502.489979348
Atomization free energy at 298.15 K (kcal/mol): -1377.95956328