Molecule SMILES: CCC1(C)CN1C=O
Rotational constants A, B, C (GHz): 3.59461, 1.29182, 1.24746
Dipole moment mu (Debye): 3.7365
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1086.8931
Zero-point vibrational energy (Hartree): 0.163636
Internal energy at 0 K (Hartree): -365.069222
Internal energy at 298.15 K (Hartree): -365.060184
Enthalpy at 298.15 K (Hartree): -365.05924
Free energy at 298.15 K (Hartree): -365.102874
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1780.3352768231
Atomization energy at 298.15 K (kcal/mol): -1791.550117671
Atomization enthalpy at 298.15 K (kcal/mol): -1802.219653198
Atomization free energy at 298.15 K (kcal/mol): -1654.3308421141