Molecule SMILES: CC1=CNC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.37909, 1.6579, 1.23008
Dipole moment mu (Debye): 2.835
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1068.4382
Zero-point vibrational energy (Hartree): 0.146169
Internal energy at 0 K (Hartree): -439.13653
Internal energy at 298.15 K (Hartree): -439.127235
Enthalpy at 298.15 K (Hartree): -439.126291
Free energy at 298.15 K (Hartree): -439.170007
Heat capacity at 298.15 K (cal/mol K): 34.815
Atomization energy at 0 K (kcal/mol): -1782.390368798
Atomization energy at 298.15 K (kcal/mol): -1792.555387089
Atomization enthalpy at 298.15 K (kcal/mol): -1802.631299102
Atomization free energy at 298.15 K (kcal/mol): -1660.263939709