Molecule SMILES: C1CN2CC3OC(C2)C13
Rotational constants A, B, C (GHz): 2.72723, 1.96648, 1.81799
Dipole moment mu (Debye): 1.9454
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 884.9535
Zero-point vibrational energy (Hartree): 0.176475
Internal energy at 0 K (Hartree): -403.13441
Internal energy at 298.15 K (Hartree): -403.128143
Enthalpy at 298.15 K (Hartree): -403.127199
Free energy at 298.15 K (Hartree): -403.164659
Heat capacity at 298.15 K (cal/mol K): 27.21
Atomization energy at 0 K (kcal/mol): -1917.393282567
Atomization energy at 298.15 K (kcal/mol): -1931.2361311071
Atomization enthalpy at 298.15 K (kcal/mol): -1942.49803513
Atomization free energy at 298.15 K (kcal/mol): -1780.126316326