Molecule SMILES: CC(C)C1=NCCO1
Rotational constants A, B, C (GHz): 4.02615, 1.49691, 1.20688
Dipole moment mu (Debye): 1.237
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1058.4422
Zero-point vibrational energy (Hartree): 0.165842
Internal energy at 0 K (Hartree): -365.094397
Internal energy at 298.15 K (Hartree): -365.085822
Enthalpy at 298.15 K (Hartree): -365.084878
Free energy at 298.15 K (Hartree): -365.128125
Heat capacity at 298.15 K (cal/mol K): 30.556
Atomization energy at 0 K (kcal/mol): -1796.132815898
Atomization energy at 298.15 K (kcal/mol): -1807.6381934131
Atomization enthalpy at 298.15 K (kcal/mol): -1818.30772894
Atomization free energy at 298.15 K (kcal/mol): -1670.1760718731