Molecule SMILES: C1C2N1CC13CC21OC3
Rotational constants A, B, C (GHz): 3.34273, 1.70497, 1.59735
Dipole moment mu (Debye): 1.7599
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 907.1755
Zero-point vibrational energy (Hartree): 0.149747
Internal energy at 0 K (Hartree): -401.856684
Internal energy at 298.15 K (Hartree): -401.850096
Enthalpy at 298.15 K (Hartree): -401.849152
Free energy at 298.15 K (Hartree): -401.887195
Heat capacity at 298.15 K (cal/mol K): 27.802
Atomization energy at 0 K (kcal/mol): -1743.460337947
Atomization energy at 298.15 K (kcal/mol): -1755.3246506101
Atomization enthalpy at 298.15 K (kcal/mol): -1765.400562623
Atomization free energy at 298.15 K (kcal/mol): -1619.7287408361