Molecule SMILES: CC12CC1OC1CN2C1
Rotational constants A, B, C (GHz): 2.73182, 1.86988, 1.54603
Dipole moment mu (Debye): 0.3185
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 953.6805
Zero-point vibrational energy (Hartree): 0.172717
Internal energy at 0 K (Hartree): -403.088503
Internal energy at 298.15 K (Hartree): -403.081259
Enthalpy at 298.15 K (Hartree): -403.080315
Free energy at 298.15 K (Hartree): -403.119494
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1888.5862269041
Atomization energy at 298.15 K (kcal/mol): -1901.815999151
Atomization enthalpy at 298.15 K (kcal/mol): -1913.077903174
Atomization free energy at 298.15 K (kcal/mol): -1751.784872341