Molecule SMILES: CCC1=NCC(C)O1
Rotational constants A, B, C (GHz): 3.71758, 1.48752, 1.20799
Dipole moment mu (Debye): 1.4885
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1073.7682
Zero-point vibrational energy (Hartree): 0.165705
Internal energy at 0 K (Hartree): -365.100142
Internal energy at 298.15 K (Hartree): -365.091595
Enthalpy at 298.15 K (Hartree): -365.090651
Free energy at 298.15 K (Hartree): -365.133991
Heat capacity at 298.15 K (cal/mol K): 30.644
Atomization energy at 0 K (kcal/mol): -1799.737855103
Atomization energy at 298.15 K (kcal/mol): -1811.26080287
Atomization enthalpy at 298.15 K (kcal/mol): -1821.930338397
Atomization free energy at 298.15 K (kcal/mol): -1673.857039667