Molecule SMILES: CCC1CN1CC(N)=O
Rotational constants A, B, C (GHz): 4.19023, 0.73759, 0.67501
Dipole moment mu (Debye): 3.7475
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1710.7515
Zero-point vibrational energy (Hartree): 0.181607
Internal energy at 0 K (Hartree): -420.415942
Internal energy at 298.15 K (Hartree): -420.405725
Enthalpy at 298.15 K (Hartree): -420.404781
Free energy at 298.15 K (Hartree): -420.452162
Heat capacity at 298.15 K (cal/mol K): 36.854
Atomization energy at 0 K (kcal/mol): -1945.110355097
Atomization energy at 298.15 K (kcal/mol): -1957.3624683221
Atomization enthalpy at 298.15 K (kcal/mol): -1969.2173683501
Atomization free energy at 298.15 K (kcal/mol): -1804.59665729