Molecule SMILES: CC1C(C)N1CC(N)=O
Rotational constants A, B, C (GHz): 2.77904, 0.94476, 0.90961
Dipole moment mu (Debye): 3.8476
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1426.7516
Zero-point vibrational energy (Hartree): 0.181048
Internal energy at 0 K (Hartree): -420.417132
Internal energy at 298.15 K (Hartree): -420.406732
Enthalpy at 298.15 K (Hartree): -420.405787
Free energy at 298.15 K (Hartree): -420.45335
Heat capacity at 298.15 K (cal/mol K): 37.7
Atomization energy at 0 K (kcal/mol): -1945.857090807
Atomization energy at 298.15 K (kcal/mol): -1957.994369885
Atomization enthalpy at 298.15 K (kcal/mol): -1969.848642404
Atomization free energy at 298.15 K (kcal/mol): -1805.3421379821