Molecule SMILES: CC12NC1C1CCOC21
Rotational constants A, B, C (GHz): 3.13831, 1.54483, 1.33864
Dipole moment mu (Debye): 2.3677
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1041.0005
Zero-point vibrational energy (Hartree): 0.173051
Internal energy at 0 K (Hartree): -403.111205
Internal energy at 298.15 K (Hartree): -403.103497
Enthalpy at 298.15 K (Hartree): -403.102553
Free energy at 298.15 K (Hartree): -403.143115
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1902.831936222
Atomization energy at 298.15 K (kcal/mol): -1915.7705442931
Atomization enthalpy at 298.15 K (kcal/mol): -1927.032448316
Atomization free energy at 298.15 K (kcal/mol): -1766.6072624301