Molecule SMILES: N=C1OCCC2CC1C2
Rotational constants A, B, C (GHz): 2.56866, 1.75967, 1.29074
Dipole moment mu (Debye): 3.2057
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1036.2529
Zero-point vibrational energy (Hartree): 0.174699
Internal energy at 0 K (Hartree): -403.152839
Internal energy at 298.15 K (Hartree): -403.145466
Enthalpy at 298.15 K (Hartree): -403.144522
Free energy at 298.15 K (Hartree): -403.184484
Heat capacity at 298.15 K (cal/mol K): 30.011
Atomization energy at 0 K (kcal/mol): -1928.957645928
Atomization energy at 298.15 K (kcal/mol): -1942.106469514
Atomization enthalpy at 298.15 K (kcal/mol): -1953.368373537
Atomization free energy at 298.15 K (kcal/mol): -1792.566682251