Molecule SMILES: N=C1OC2CC2C2CC12
Rotational constants A, B, C (GHz): 2.74776, 1.81266, 1.28496
Dipole moment mu (Debye): 3.1606
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 997.2306
Zero-point vibrational energy (Hartree): 0.150178
Internal energy at 0 K (Hartree): -401.934138
Internal energy at 298.15 K (Hartree): -401.927051
Enthalpy at 298.15 K (Hartree): -401.926107
Free energy at 298.15 K (Hartree): -401.965583
Heat capacity at 298.15 K (cal/mol K): 28.928
Atomization energy at 0 K (kcal/mol): -1792.063420033
Atomization energy at 298.15 K (kcal/mol): -1803.614605705
Atomization enthalpy at 298.15 K (kcal/mol): -1813.690517718
Atomization free energy at 298.15 K (kcal/mol): -1668.917916328