Molecule SMILES: C1C2CN1C21CCOC1
Rotational constants A, B, C (GHz): 3.74885, 1.39614, 1.18939
Dipole moment mu (Debye): 1.7217
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1080.1339
Zero-point vibrational energy (Hartree): 0.173913
Internal energy at 0 K (Hartree): -403.064796
Internal energy at 298.15 K (Hartree): -403.057636
Enthalpy at 298.15 K (Hartree): -403.056692
Free energy at 298.15 K (Hartree): -403.096484
Heat capacity at 298.15 K (cal/mol K): 29.075
Atomization energy at 0 K (kcal/mol): -1873.709871041
Atomization energy at 298.15 K (kcal/mol): -1886.9923540441
Atomization enthalpy at 298.15 K (kcal/mol): -1898.254258067
Atomization free energy at 298.15 K (kcal/mol): -1737.345890251