Molecule SMILES: CN1C(C=O)C1(C)C
Rotational constants A, B, C (GHz): 2.86438, 1.71343, 1.55742
Dipole moment mu (Debye): 1.7442
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 953.8287
Zero-point vibrational energy (Hartree): 0.162589
Internal energy at 0 K (Hartree): -365.04913
Internal energy at 298.15 K (Hartree): -365.039954
Enthalpy at 298.15 K (Hartree): -365.03901
Free energy at 298.15 K (Hartree): -365.082085
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -1767.727365995
Atomization energy at 298.15 K (kcal/mol): -1778.8556106011
Atomization enthalpy at 298.15 K (kcal/mol): -1789.525146128
Atomization free energy at 298.15 K (kcal/mol): -1641.285557513