Molecule SMILES: COC(C)C1(C)CN1C
Rotational constants A, B, C (GHz): 2.332, 1.11353, 1.0532
Dipole moment mu (Debye): 1.8439
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1368.5764
Zero-point vibrational energy (Hartree): 0.214063
Internal energy at 0 K (Hartree): -405.510244
Internal energy at 298.15 K (Hartree): -405.499092
Enthalpy at 298.15 K (Hartree): -405.498148
Free energy at 298.15 K (Hartree): -405.546272
Heat capacity at 298.15 K (cal/mol K): 40.688
Atomization energy at 0 K (kcal/mol): -2152.5472602451
Atomization energy at 298.15 K (kcal/mol): -2166.8789382961
Atomization enthalpy at 298.15 K (kcal/mol): -2180.512826339
Atomization free energy at 298.15 K (kcal/mol): -1992.164744971