Molecule SMILES: CC1=NCC2CCC2O1
Rotational constants A, B, C (GHz): 2.88001, 1.52165, 1.18632
Dipole moment mu (Debye): 1.8621
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1111.9559
Zero-point vibrational energy (Hartree): 0.172476
Internal energy at 0 K (Hartree): -403.164129
Internal energy at 298.15 K (Hartree): -403.155946
Enthalpy at 298.15 K (Hartree): -403.155001
Free energy at 298.15 K (Hartree): -403.19719
Heat capacity at 298.15 K (cal/mol K): 31.321
Atomization energy at 0 K (kcal/mol): -1936.042222538
Atomization energy at 298.15 K (kcal/mol): -1948.682763834
Atomization enthalpy at 298.15 K (kcal/mol): -1959.944040348
Atomization free energy at 298.15 K (kcal/mol): -1800.539811605