Molecule SMILES: CC(C)(C)C(O)C1CN1
Rotational constants A, B, C (GHz): 2.46965, 1.15242, 0.9897
Dipole moment mu (Debye): 1.5349
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1354.1742
Zero-point vibrational energy (Hartree): 0.215208
Internal energy at 0 K (Hartree): -405.524965
Internal energy at 298.15 K (Hartree): -405.514109
Enthalpy at 298.15 K (Hartree): -405.513165
Free energy at 298.15 K (Hartree): -405.560478
Heat capacity at 298.15 K (cal/mol K): 40.971
Atomization energy at 0 K (kcal/mol): -2161.7848202341
Atomization energy at 298.15 K (kcal/mol): -2176.3022409491
Atomization enthalpy at 298.15 K (kcal/mol): -2189.936128992
Atomization free energy at 298.15 K (kcal/mol): -2001.079137825