Molecule SMILES: C1NC1C1CC2(CC2)O1
Rotational constants A, B, C (GHz): 4.1458, 1.01406, 0.98095
Dipole moment mu (Debye): 0.9578
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1293.8785
Zero-point vibrational energy (Hartree): 0.171238
Internal energy at 0 K (Hartree): -403.081589
Internal energy at 298.15 K (Hartree): -403.073204
Enthalpy at 298.15 K (Hartree): -403.072259
Free energy at 298.15 K (Hartree): -403.115463
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1884.247629678
Atomization energy at 298.15 K (kcal/mol): -1896.761414156
Atomization enthalpy at 298.15 K (kcal/mol): -1908.02269067
Atomization free energy at 298.15 K (kcal/mol): -1749.255383562