Molecule SMILES: COCC1(C)CC(=N)O1
Rotational constants A, B, C (GHz): 3.29791, 0.95534, 0.86824
Dipole moment mu (Debye): 3.2819
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1423.6768
Zero-point vibrational energy (Hartree): 0.168778
Internal energy at 0 K (Hartree): -440.281767
Internal energy at 298.15 K (Hartree): -440.272056
Enthalpy at 298.15 K (Hartree): -440.271112
Free energy at 298.15 K (Hartree): -440.316758
Heat capacity at 298.15 K (cal/mol K): 35.256
Atomization energy at 0 K (kcal/mol): -1873.1852735171
Atomization energy at 298.15 K (kcal/mol): -1884.8663535521
Atomization enthalpy at 298.15 K (kcal/mol): -1896.128257575
Atomization free energy at 298.15 K (kcal/mol): -1738.637931282