Molecule SMILES: CC12CC3C1N3CC2O
Rotational constants A, B, C (GHz): 2.39833, 1.95015, 1.43983
Dipole moment mu (Debye): 1.1264
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 983.1816
Zero-point vibrational energy (Hartree): 0.172068
Internal energy at 0 K (Hartree): -403.112431
Internal energy at 298.15 K (Hartree): -403.104542
Enthalpy at 298.15 K (Hartree): -403.103598
Free energy at 298.15 K (Hartree): -403.14421
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1903.6012622561
Atomization energy at 298.15 K (kcal/mol): -1916.426291198
Atomization enthalpy at 298.15 K (kcal/mol): -1927.688195221
Atomization free energy at 298.15 K (kcal/mol): -1767.2943847851