Molecule SMILES: N=C1CNC(=O)CCO1
Rotational constants A, B, C (GHz): 3.14851, 1.30551, 1.00177
Dipole moment mu (Debye): 1.7057
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1151.4841
Zero-point vibrational energy (Hartree): 0.138212
Internal energy at 0 K (Hartree): -455.182943
Internal energy at 298.15 K (Hartree): -455.174859
Enthalpy at 298.15 K (Hartree): -455.173915
Free energy at 298.15 K (Hartree): -455.216119
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1662.910772671
Atomization energy at 298.15 K (kcal/mol): -1672.946524108
Atomization enthalpy at 298.15 K (kcal/mol): -1682.429440116
Atomization free energy at 298.15 K (kcal/mol): -1546.97283734