Molecule SMILES: CCC1(COC1=N)NC
Rotational constants A, B, C (GHz): 1.80245, 1.55117, 1.29775
Dipole moment mu (Debye): 1.5209
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1173.3673
Zero-point vibrational energy (Hartree): 0.182133
Internal energy at 0 K (Hartree): -420.397095
Internal energy at 298.15 K (Hartree): -420.387241
Enthalpy at 298.15 K (Hartree): -420.386297
Free energy at 298.15 K (Hartree): -420.431723
Heat capacity at 298.15 K (cal/mol K): 36.209
Atomization energy at 0 K (kcal/mol): -1933.283692974
Atomization energy at 298.15 K (kcal/mol): -1945.763591966
Atomization enthalpy at 298.15 K (kcal/mol): -1957.6184919941
Atomization free energy at 298.15 K (kcal/mol): -1791.771000839