Molecule SMILES: O=CC12CC1OCCN2
Rotational constants A, B, C (GHz): 2.95463, 1.40357, 1.14148
Dipole moment mu (Debye): 2.2573
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1094.6449
Zero-point vibrational energy (Hartree): 0.148044
Internal energy at 0 K (Hartree): -439.064908
Internal energy at 298.15 K (Hartree): -439.056898
Enthalpy at 298.15 K (Hartree): -439.055954
Free energy at 298.15 K (Hartree): -439.097525
Heat capacity at 298.15 K (cal/mol K): 30.775
Atomization energy at 0 K (kcal/mol): -1737.4469192001
Atomization energy at 298.15 K (kcal/mol): -1748.4182865561
Atomization enthalpy at 298.15 K (kcal/mol): -1758.494198569
Atomization free energy at 298.15 K (kcal/mol): -1614.7808323711