Molecule SMILES: CCC1NC1(C)C(C)O
Rotational constants A, B, C (GHz): 3.05837, 0.8663, 0.85371
Dipole moment mu (Debye): 0.927
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1563.4762
Zero-point vibrational energy (Hartree): 0.21505
Internal energy at 0 K (Hartree): -405.533743
Internal energy at 298.15 K (Hartree): -405.522558
Enthalpy at 298.15 K (Hartree): -405.521614
Free energy at 298.15 K (Hartree): -405.569977
Heat capacity at 298.15 K (cal/mol K): 41.18
Atomization energy at 0 K (kcal/mol): -2167.2930942361
Atomization energy at 298.15 K (kcal/mol): -2181.6040644901
Atomization enthalpy at 298.15 K (kcal/mol): -2195.237952533
Atomization free energy at 298.15 K (kcal/mol): -2007.039845816