Molecule SMILES: CCC1(NC1C)C(N)=O
Rotational constants A, B, C (GHz): 1.90663, 1.40046, 1.10415
Dipole moment mu (Debye): 2.4755
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1259.6092
Zero-point vibrational energy (Hartree): 0.18146
Internal energy at 0 K (Hartree): -420.424445
Internal energy at 298.15 K (Hartree): -420.41405
Enthalpy at 298.15 K (Hartree): -420.413106
Free energy at 298.15 K (Hartree): -420.460305
Heat capacity at 298.15 K (cal/mol K): 37.959
Atomization energy at 0 K (kcal/mol): -1950.446064124
Atomization energy at 298.15 K (kcal/mol): -1962.586480747
Atomization enthalpy at 298.15 K (kcal/mol): -1974.441380775
Atomization free energy at 298.15 K (kcal/mol): -1809.7064630771