Molecule SMILES: CCC1C2NC2(C)C1=O
Rotational constants A, B, C (GHz): 3.05241, 1.2325, 0.97829
Dipole moment mu (Debye): 3.5357
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1277.203
Zero-point vibrational energy (Hartree): 0.169483
Internal energy at 0 K (Hartree): -403.131403
Internal energy at 298.15 K (Hartree): -403.121958
Enthalpy at 298.15 K (Hartree): -403.121014
Free energy at 298.15 K (Hartree): -403.165747
Heat capacity at 298.15 K (cal/mol K): 34.737
Atomization energy at 0 K (kcal/mol): -1915.506363004
Atomization energy at 298.15 K (kcal/mol): -1927.3549879421
Atomization enthalpy at 298.15 K (kcal/mol): -1938.616891965
Atomization free energy at 298.15 K (kcal/mol): -1780.809046118