Molecule SMILES: CC1NC11C2CC1OC2
Rotational constants A, B, C (GHz): 3.40344, 1.33886, 1.25072
Dipole moment mu (Debye): 1.8723
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1098.8419
Zero-point vibrational energy (Hartree): 0.172332
Internal energy at 0 K (Hartree): -403.098227
Internal energy at 298.15 K (Hartree): -403.090424
Enthalpy at 298.15 K (Hartree): -403.08948
Free energy at 298.15 K (Hartree): -403.130318
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1894.68812442
Atomization energy at 298.15 K (kcal/mol): -1907.567119136
Atomization enthalpy at 298.15 K (kcal/mol): -1918.829023159
Atomization free energy at 298.15 K (kcal/mol): -1758.577029757