Molecule SMILES: CC1CC(=N)OC2CC12
Rotational constants A, B, C (GHz): 2.4805, 1.58798, 1.08318
Dipole moment mu (Debye): 3.2037
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1151.9133
Zero-point vibrational energy (Hartree): 0.172592
Internal energy at 0 K (Hartree): -403.158009
Internal energy at 298.15 K (Hartree): -403.149878
Enthalpy at 298.15 K (Hartree): -403.148933
Free energy at 298.15 K (Hartree): -403.190593
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1932.201867458
Atomization energy at 298.15 K (kcal/mol): -1944.875039222
Atomization enthalpy at 298.15 K (kcal/mol): -1956.136315736
Atomization free energy at 298.15 K (kcal/mol): -1796.400134732