Molecule SMILES: CC(C)C1C2NC2C1O
Rotational constants A, B, C (GHz): 2.47142, 1.40922, 1.05824
Dipole moment mu (Debye): 2.5977
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1225.6747
Zero-point vibrational energy (Hartree): 0.194152
Internal energy at 0 K (Hartree): -404.308519
Internal energy at 298.15 K (Hartree): -404.299273
Enthalpy at 298.15 K (Hartree): -404.298329
Free energy at 298.15 K (Hartree): -404.342264
Heat capacity at 298.15 K (cal/mol K): 35.906
Atomization energy at 0 K (kcal/mol): -2026.305627134
Atomization energy at 298.15 K (kcal/mol): -2040.0562318511
Atomization enthalpy at 298.15 K (kcal/mol): -2052.504127884
Atomization free energy at 298.15 K (kcal/mol): -1877.8614705851