Molecule SMILES: CC(C)C1=NCC(C)O1
Rotational constants A, B, C (GHz): 3.13502, 1.1079, 0.9122
Dipole moment mu (Debye): 1.4412
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1387.8705
Zero-point vibrational energy (Hartree): 0.193619
Internal energy at 0 K (Hartree): -404.389812
Internal energy at 298.15 K (Hartree): -404.3799
Enthalpy at 298.15 K (Hartree): -404.378956
Free energy at 298.15 K (Hartree): -404.425384
Heat capacity at 298.15 K (cal/mol K): 36.19
Atomization energy at 0 K (kcal/mol): -2077.317716271
Atomization energy at 298.15 K (kcal/mol): -2090.6503999941
Atomization enthalpy at 298.15 K (kcal/mol): -2103.098296027
Atomization free energy at 298.15 K (kcal/mol): -1930.020018665