Molecule SMILES: CC12CCC3OC3C1N2
Rotational constants A, B, C (GHz): 3.06858, 1.5396, 1.22999
Dipole moment mu (Debye): 2.7551
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1068.6848
Zero-point vibrational energy (Hartree): 0.172938
Internal energy at 0 K (Hartree): -403.124209
Internal energy at 298.15 K (Hartree): -403.116471
Enthalpy at 298.15 K (Hartree): -403.115527
Free energy at 298.15 K (Hartree): -403.155962
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1910.9920632581
Atomization energy at 298.15 K (kcal/mol): -1923.9118460591
Atomization enthalpy at 298.15 K (kcal/mol): -1935.173750082
Atomization free energy at 298.15 K (kcal/mol): -1774.668870553