Molecule SMILES: C1OC1C1NC11CCC1
Rotational constants A, B, C (GHz): 3.46448, 1.02373, 0.92233
Dipole moment mu (Debye): 1.6147
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1342.9485
Zero-point vibrational energy (Hartree): 0.17108
Internal energy at 0 K (Hartree): -403.085069
Internal energy at 298.15 K (Hartree): -403.076575
Enthalpy at 298.15 K (Hartree): -403.075631
Free energy at 298.15 K (Hartree): -403.118995
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1886.431360998
Atomization energy at 298.15 K (kcal/mol): -1898.876746995
Atomization enthalpy at 298.15 K (kcal/mol): -1910.138651018
Atomization free energy at 298.15 K (kcal/mol): -1751.47174535