Molecule SMILES: CC1NC11COC2CC12
Rotational constants A, B, C (GHz): 3.29813, 1.25562, 1.16199
Dipole moment mu (Debye): 2.3875
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1155.383
Zero-point vibrational energy (Hartree): 0.171776
Internal energy at 0 K (Hartree): -403.109063
Internal energy at 298.15 K (Hartree): -403.100907
Enthalpy at 298.15 K (Hartree): -403.099963
Free energy at 298.15 K (Hartree): -403.141644
Heat capacity at 298.15 K (cal/mol K): 32.074
Atomization energy at 0 K (kcal/mol): -1901.487811944
Atomization energy at 298.15 K (kcal/mol): -1914.1452959831
Atomization enthalpy at 298.15 K (kcal/mol): -1925.407200006
Atomization free energy at 298.15 K (kcal/mol): -1765.684196691