Molecule SMILES: CCC1(C)NC1C(N)=O
Rotational constants A, B, C (GHz): 2.64778, 1.10417, 0.92455
Dipole moment mu (Debye): 4.635
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1368.8755
Zero-point vibrational energy (Hartree): 0.181136
Internal energy at 0 K (Hartree): -420.425235
Internal energy at 298.15 K (Hartree): -420.414709
Enthalpy at 298.15 K (Hartree): -420.413765
Free energy at 298.15 K (Hartree): -420.461002
Heat capacity at 298.15 K (cal/mol K): 38.24
Atomization energy at 0 K (kcal/mol): -1950.941796234
Atomization energy at 298.15 K (kcal/mol): -1963.0000091781
Atomization enthalpy at 298.15 K (kcal/mol): -1974.8549092061
Atomization free energy at 298.15 K (kcal/mol): -1810.1438368501