Molecule SMILES: CC12C3C4C1OCC2N34
Rotational constants A, B, C (GHz): 2.43639, 2.25484, 1.77571
Dipole moment mu (Debye): 1.8497
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 867.8574
Zero-point vibrational energy (Hartree): 0.149585
Internal energy at 0 K (Hartree): -401.8901
Internal energy at 298.15 K (Hartree): -401.883367
Enthalpy at 298.15 K (Hartree): -401.882423
Free energy at 298.15 K (Hartree): -401.920839
Heat capacity at 298.15 K (cal/mol K): 27.668
Atomization energy at 0 K (kcal/mol): -1764.4291786911
Atomization energy at 298.15 K (kcal/mol): -1776.2025025491
Atomization enthalpy at 298.15 K (kcal/mol): -1786.278414562
Atomization free energy at 298.15 K (kcal/mol): -1640.8406536321